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CN[C@@H](C)C(=O)N[C@H]1CN(S(=O)(=O)c2cccc(S(=O)(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)c2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
CN[C@@H](C)C(=O)N[C@H]1CN(S(=O)(=O)c2cccc(S(=O)(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)c2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
Optimized 10
CN[C@@H](C)C(=O)N[C@H]1CN(S(=O)(=O)c2cccc(C(=O)NC(C)c3ccccc3)c2)CC[C@H]2CC[C@@H](C(=O)O)N21
C28H37N5O6S
MolWeight571.25
TPSA148.15
logP1.39
QED0.35
SAscore3.95
Similarity0.35
CN[C@@H](C)C(=O)N[C@H]1CCN(S(=O)(=O)c2cccc(C(=O)N3CCc4ccccc43)c2)C1
C23H28N4O4S
MolWeight456.18
TPSA98.82
logP0.92
QED0.68
SAscore3.05
Similarity0.27
CN[C@@H](C)C(=O)NC1CCN(C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)CC1
C23H30N4O4S
MolWeight458.2
TPSA107.61
logP1.36
QED0.56
SAscore2.6
Similarity0.24
CN[C@@H](C)C(=O)N[C@H]1CN(S(=O)(=O)c2cccc(-c3ccco3)c2)CC[C@H]2CC[C@H](N2)C(=O)N1
C23H31N5O5S
MolWeight489.2
TPSA132.78
logP1.07
QED0.47
SAscore5.23
Similarity0.24
CN[C@@H](C)C(=O)N[C@H]1CN(S(=O)(=O)c2cccc(-c3ccco3)c2)CC[C@H]1C(=O)NC(C)(C)C
C24H34N4O5S
MolWeight490.22
TPSA120.75
logP2.08
QED0.55
SAscore3.61
Similarity0.24
CN[C@@H](C)C(=O)N[C@H]1CN(S(=O)(=O)c2cccc([C@H]3CCCO3)c2)CC[C@H]2C(=O)N21
C20H28N4O5S
MolWeight436.18
TPSA107.82
logP0.36
QED0.62
SAscore4.11
Similarity0.24
CN[C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c1
C22H27N3O5S
MolWeight445.17
TPSA115.81
logP0.93
QED0.6
SAscore2.78
Similarity0.24
CN[C@@H](C)C(=O)N[C@H]1CCN(S(=O)(=O)c2cccc([C@H]3CC[C@@H]3C)c2)C[C@H]1C
C21H33N3O3S
MolWeight407.22
TPSA78.51
logP2.17
QED0.76
SAscore3.76
Similarity0.23
CN[C@@H](C)C(=O)N[C@H]1CN(S(=O)(=O)c2cccc(N3CCCC3)c2)CC[C@H]1C(N)=O
C20H31N5O4S
MolWeight437.21
TPSA124.84
logP0.32
QED0.55
SAscore3.45
Similarity0.23
CN[C@@H](C)C(=O)N[C@H]1CCN(S(=O)(=O)c2cccc(C3CCCC3)c2)C[C@H]1C
C21H33N3O3S
MolWeight407.22
TPSA78.51
logP2.29
QED0.76
SAscore3.35
Similarity0.23
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)1157.43
???
Molecular Refractivity (MR)307.15
???
Volume1027
???
Density1.127
???
pKa7.309
???
Check Acidbase
???
nHA12
???
nHD6
???
nRot18
???
nRing9
???
MaxRing11
???
nHet22
???
fChar0
???
nRig64
???
Flexibility0.281
???
Stereo Centers8
???
TPSA255.84
???
logS-3.248
???
logP3.192
???
Medicinal Chemistry
QED0.074
???
SAscore5.402
???
SCscore4.9
???
Fsp30.4
???
NPscore-0.547
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.396
???
MDCK Permeability-1.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB71.900%
???
VD0.357
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate++
???
Excretion
CL2.533
???
T1/20.0
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI---
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization--
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.493
???
IGC502.158
???
LC50FM5.205
???
LC50DM2.492
???
Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR---
???
NR-Aromatase---
???
NR-ER---
???
NR-ER-LBD---
???
NR-PPAR-gamma---
???
SR-ARE---
???
SR-ATAD5---
???
SR-HSE---
???
SR-MMP---
???
SR-p53---
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
???
Genotoxic Carcinogenicity Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor---
???