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CC(CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21)N(C)C
CC(CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21)N(C)C
Optimized 10
CC(CN1CN(C)c2cc(S(=O)(=O)N(C)C)ccc2Sc2ccccc21)N(C)C
C21H30N4O2S2
MolWeight434.18
TPSA47.1
logP2.42
QED0.72
SAscore3.28
Similarity0.79
CC(CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc2S1(=O)=O)N(C)C
C19H25N3O4S3
MolWeight455.1
TPSA78.0
logP1.88
QED0.69
SAscore3.37
Similarity0.73
CC(CN1C=CC=Cc2cc(S(=O)(=O)N(C)C)ccc2Sc2ccccc21)N(C)C
C23H29N3O2S2
MolWeight443.17
TPSA43.86
logP3.65
QED0.69
SAscore3.88
Similarity0.69
CN(C)S(=O)(=O)c1ccc2c(c1)N(CC1CC1)c1ccccc1S2
C18H20N2O2S2
MolWeight360.1
TPSA40.62
logP3.88
QED0.83
SAscore2.33
Similarity0.68
CC(CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc2S(=O)(=O)C1(C)C)N(C)C
C22H31N3O4S3
MolWeight497.15
TPSA78.0
logP2.88
QED0.63
SAscore3.63
Similarity0.68
C=C1c2cc(S(C)(=O)=O)ccc2Sc2ccccc2N1CC(C)N(C)C
C20H24N2O2S2
MolWeight388.13
TPSA40.62
logP3.32
QED0.79
SAscore3.16
Similarity0.67
CC(=O)NC(C)CN1C(=N)c2cc(S(=O)(=O)N(C)C)ccc2Sc2ccccc21
C20H24N4O3S2
MolWeight432.13
TPSA93.57
logP2.27
QED0.76
SAscore3.21
Similarity0.61
CC(CN1c2ccc3cc2Sc2ccc(S(=O)(=O)N(C)C)cc2C31C)N(C)C
C21H27N3O2S2
MolWeight417.15
TPSA43.86
logP2.78
QED0.75
SAscore4.82
Similarity0.6
CC(C)NC1(C)CN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc3N(C)C21
C22H30N4O2S2
MolWeight446.18
TPSA55.89
logP2.89
QED0.78
SAscore3.82
Similarity0.59
CC(CN1c2ccccc2[SH]2c3ccc(S(=O)(=O)N(C)C)cc3N(C)C[C@H]12)N(C)C
C22H32N4O2S2
MolWeight448.2
TPSA47.1
logP2.06
QED0.71
SAscore4.59
Similarity0.59
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)391.56
???
Molecular Refractivity (MR)108.035
???
Volume347
???
Density1.128
???
pKa6.263
???
Check Acidbase
???
nHA5
???
nHD0
???
nRot5
???
nRing3
???
MaxRing14
???
nHet7
???
fChar0
???
nRig18
???
Flexibility0.278
???
Stereo Centers1
???
TPSA43.86
???
logS-3.591
???
logP3.49
???
Medicinal Chemistry
QED0.781
???
SAscore2.923
???
SCscore3.609
???
Fsp30.368
???
NPscore-1.631
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.237
???
MDCK Permeability1.6e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB83.931%
???
VD5.029
???
BBB Penetration+++
???
Fu8.294%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+
???
CYP3A4 substrate+++
???
Excretion
CL1.32
???
T1/20.203
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.239
???
IGC501.362
???
LC50FM6.115
???
LC50DM8.022
???
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 Rule1 alert(s)
???
Genotoxic Carcinogenicity Rule1 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 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor--
???