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CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
Optimized 10
C=C1c2cc(S(N)(=O)=O)sc2S(=O)(=O)N(CCCOC)C[C@@H]1NCC
C14H23N3O5S3
MolWeight409.08
TPSA118.8
logP0.71
QED0.63
SAscore3.86
Similarity0.79
CCN[C@H]1CN(CCCOC)c2sc(S(N)(=O)=O)cc21
C12H21N3O3S2
MolWeight319.1
TPSA84.66
logP0.74
QED0.73
SAscore3.52
Similarity0.67
CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(C3CC3)cc21
C15H24N2O3S2
MolWeight344.12
TPSA58.64
logP2.34
QED0.77
SAscore3.62
Similarity0.66
CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(-c3sccc3Cl)cc21
C16H21ClN2O3S3
MolWeight420.04
TPSA58.64
logP3.68
QED0.69
SAscore3.71
Similarity0.59
CCN[C@@H]1CCNc2cc(S(C)(=O)=O)sc2S(=O)(=O)N(CCCOC)C1
C15H27N3O5S3
MolWeight425.11
TPSA104.81
logP1.05
QED0.63
SAscore4.16
Similarity0.58
CCN[C@H]1CN(CCCOC)S(=O)(=O)C2=C1S2
C10H18N2O3S2
MolWeight278.08
TPSA58.64
logP0.78
QED0.72
SAscore3.93
Similarity0.56
CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc3c(c21)CCC3
C15H24N2O3S2
MolWeight344.12
TPSA58.64
logP1.91
QED0.8
SAscore3.64
Similarity0.53
CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(C(F)(F)F)cc2S1(=O)=O
C13H19F3N2O5S3
MolWeight436.04
TPSA92.78
logP1.78
QED0.68
SAscore4.17
Similarity0.51
CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(-c3ccccc3)c(C)c21
C19H26N2O3S2
MolWeight394.14
TPSA58.64
logP3.52
QED0.73
SAscore3.43
Similarity0.48
CCN[C@H]1CN(CCC(=O)OC)S(=O)(=O)c2cc(Br)ccc21
C14H19BrN2O4S
MolWeight390.02
TPSA75.71
logP1.48
QED0.77
SAscore3.29
Similarity0.42
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)383.52
???
Molecular Refractivity (MR)87.362
???
Volume311
???
Density1.233
???
pKa7.939
???
Check Acidbase
???
nHA7
???
nHD2
???
nRot7
???
nRing2
???
MaxRing9
???
nHet11
???
fChar0
???
nRig14
???
Flexibility0.5
???
Stereo Centers1
???
TPSA118.8
???
logS-2.22
???
logP0.087
???
Medicinal Chemistry
QED0.644
???
SAscore3.555
???
SCscore4.715
???
Fsp30.667
???
NPscore-0.845
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.568
???
MDCK Permeability7.3e-06
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB61.303%
???
VD0.663
???
BBB Penetration--
???
Fu60.438%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+++
???
Excretion
CL0.532
???
T1/20.378
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.27
???
IGC501.448
???
LC50FM4.765
???
LC50DM7.799
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???