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CN(C)c1ccc(SCc2cc(O)nc(SCC(=O)N3c4ccccc4CCc4ccccc43)n2)cc1
CN(C)c1ccc(SCc2cc(O)nc(SCC(=O)N3c4ccccc4CCc4ccccc43)n2)cc1
Optimized 10
CN(C)c1cc(N=C(O)C(=O)N2c3ccccc3CCc3ccccc32)nc(-c2ccccc2)c1
C29H26N4O2
MolWeight462.55
TPSA69.03
logP5.87
QED0.31
SAscore2.87
Similarity0.51
CN(C)c1ccc(SCc2ccnc(SCC(=O)N3CCCC[C@H]3c3ccccc3F)n2)cc1
C26H29FN4OS2
MolWeight496.68
TPSA49.33
logP5.82
QED0.29
SAscore3.02
Similarity0.49
CN(C)c1ccc(SCc2nc(NC(=O)[C@@H]3CCc4ccccc4NC3=O)ccc2O)cc1
C25H26N4O3S
MolWeight462.58
TPSA94.56
logP4.29
QED0.37
SAscore3.15
Similarity0.45
Cn1cnc2cc(SCc3cc(O)nc(C(=O)Nc4ccccc4N4CCc5ccccc54)c3)ccc21
C29H25N5O2S
MolWeight507.62
TPSA83.28
logP5.91
QED0.28
SAscore2.83
Similarity0.44
CN(C)c1ccc(CSCC(=O)Oc2cccc(N3Cc4ccccc4N=C3O)c2)cc1
C25H25N3O3S
MolWeight447.56
TPSA65.37
logP5.16
QED0.4
SAscore2.68
Similarity0.42
CN(C)c1ccccc1SCc1ccnc(CN2C(=O)CCc3ccc4cc(O)ccc4c32)n1
C27H26N4O2S
MolWeight470.6
TPSA69.56
logP5.17
QED0.39
SAscore2.92
Similarity0.39
CN(C)c1ccc(SCc2nc(O)cc(CSc3ccccc3N(C)C)n2)c(CC(=O)O)c1
C24H28N4O3S2
MolWeight484.65
TPSA89.79
logP4.53
QED0.4
SAscore3.0
Similarity0.39
COc1cn(C)nc1Cc1c(SCC(=O)N2CCc3ccccc32)nc(O)c2ccccc12
C25H24N4O3S
MolWeight460.56
TPSA80.48
logP3.96
QED0.44
SAscore2.94
Similarity0.38
CCNC(=O)c1ccc(NC(=O)CSc2nc(O)cc(C(c3ccccc3)c3ccccc3)n2)cc1
C28H26N4O3S
MolWeight498.61
TPSA104.21
logP4.84
QED0.23
SAscore2.46
Similarity0.38
CC(C)(C)c1ccc(SCc2cc(O)ncc2CC(=O)NCc2ccn(-c3ccccc3)n2)cc1
C28H30N4O2S
MolWeight486.64
TPSA80.04
logP5.42
QED0.33
SAscore2.8
Similarity0.36
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)528.7
???
Molecular Refractivity (MR)152.189
???
Volume465
???
Density1.137
???
pKa5.546
???
Check Acidbase
???
nHA7
???
nHD1
???
nRot7
???
nRing5
???
MaxRing15
???
nHet8
???
fChar0
???
nRig30
???
Flexibility0.233
???
Stereo Centers0
???
TPSA69.56
???
logS-6.846
???
logP6.096
???
Medicinal Chemistry
QED0.23
???
SAscore2.732
???
SCscore4.049
???
Fsp30.207
???
NPscore-1.478
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule5 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.282
???
MDCK Permeability-1.8e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD1.305
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+++
???
Excretion
CL1.447
???
T1/20.986
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI-
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.055
???
IGC502.574
???
LC50FM6.283
???
LC50DM5.601
???
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 Rule4 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule2 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---
???