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Cc1ccc(SCc2cc(O)nc(SCC(=O)N3c4ccccc4CCc4ccccc43)n2)cc1
Cc1ccc(SCc2cc(O)nc(SCC(=O)N3c4ccccc4CCc4ccccc43)n2)cc1
Optimized 10
CCOc1ccc(SCc2cc(O)nc(CN3CCc4ccccc4-c4ccccc43)n2)cc1
C28H27N3O2S
MolWeight469.61
TPSA58.48
logP6.1
QED0.33
SAscore2.59
Similarity0.53
Cc1ccc(SCc2cc(O)nc(C(=O)n3c4ccccc4c4ncccc43)n2)cc1
C24H18N4O2S
MolWeight426.5
TPSA80.9
logP4.97
QED0.41
SAscore2.75
Similarity0.51
CCc1csc(SCc2cc(O)nc(CCN3c4ccccc4CCc4ccccc43)n2)n1
C26H26N4OS2
MolWeight474.66
TPSA62.14
logP5.97
QED0.33
SAscore2.8
Similarity0.51
O=C1C=CC=C2C=CC=CN(C(=O)CSc3nc(O)cc(CSc4ccccc4)n3)C12
C23H19N3O3S2
MolWeight449.56
TPSA83.39
logP3.91
QED0.53
SAscore3.75
Similarity0.47
CCc1ccc(SCc2cc(O)nc(CC(=O)Nc3ccccc3CCc3ccccc3)n2)cc1
C29H29N3O2S
MolWeight483.64
TPSA75.11
logP6.0
QED0.27
SAscore2.48
Similarity0.46
Cc1ccc(SCc2nc(NC(=O)C3c4ccccc4CCNc4ccccc43)no2)cc1
C26H24N4O2S
MolWeight456.57
TPSA80.05
logP5.41
QED0.39
SAscore3.13
Similarity0.45
Cc1ccc(SCc2nnc(O)n2C(=O)C(Cc2ccccc2Cl)c2ccccc2)cc1
C25H22ClN3O2S
MolWeight463.99
TPSA68.01
logP5.91
QED0.34
SAscore3.07
Similarity0.45
Cc1ccccc1SCc1cc(-c2cccc(C(=O)N3N=C(O)CCc4ccccc43)c2)n[nH]1
C27H24N4O2S
MolWeight468.58
TPSA81.58
logP6.14
QED0.34
SAscore2.94
Similarity0.44
Cc1ccnc(SCC(=O)n2cc(O)cc2C(=O)N2Cc3ccccc3-c3ccccc32)n1
C25H20N4O3S
MolWeight456.53
TPSA88.32
logP4.55
QED0.36
SAscore2.95
Similarity0.42
O=C(O)c1ccc(SCc2cccc(C(=O)N3c4ccccc4Cc4c(O)cccc43)n2)[nH]1
C25H19N3O4S
MolWeight457.51
TPSA106.52
logP4.99
QED0.36
SAscore3.07
Similarity0.42
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)499.66
???
Molecular Refractivity (MR)142.599
???
Volume435
???
Density1.149
???
pKa5.914
???
Check Acidbase
???
nHA6
???
nHD1
???
nRot6
???
nRing5
???
MaxRing15
???
nHet7
???
fChar0
???
nRig30
???
Flexibility0.2
???
Stereo Centers0
???
TPSA66.32
???
logS-7.147
???
logP6.339
???
Medicinal Chemistry
QED0.247
???
SAscore2.618
???
SCscore3.49
???
Fsp30.179
???
NPscore-1.434
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.28
???
MDCK Permeability5.5e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD1.006
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+++
???
Excretion
CL1.092
???
T1/20.978
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI--
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.408
???
IGC502.58
???
LC50FM6.391
???
LC50DM5.742
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???