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CCCCCC(=O)NC1C(=O)N2C(C(=O)O)=C(CSC(=S)N3CCCC3)CSC12
CCCCCC(=O)NC1C(=O)N2C(C(=O)O)=C(CSC(=S)N3CCCC3)CSC12
Optimized 10
CCCCCC(=O)N1C(=O)N2C(C(=O)O)=C(CSC(=S)N3CCCC3)CSC12
C18H25N3O4S3
MolWeight443.62
TPSA81.16
logP3.31
QED0.47
SAscore3.65
Similarity0.71
CCCCCC(=O)NC1C(=O)N2C(C(=O)O)=C(C(=S)NC3CCCC3C)CSC12
C20H29N3O4S2
MolWeight439.6
TPSA98.74
logP2.41
QED0.3
SAscore3.94
Similarity0.56
CCCC(CC)CN[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N3CCCC3)CS[C@@H]12
C20H31N3O5S
MolWeight425.55
TPSA99.18
logP2.26
QED0.55
SAscore3.72
Similarity0.54
CCCCC(=S)N[C@@H]1C(=O)N2C(C(=O)O)=C(CC(O)C3CCCC3)CS[C@H]12
C19H28N2O4S2
MolWeight412.58
TPSA89.87
logP2.66
QED0.42
SAscore3.97
Similarity0.51
CCCCCC(=O)NC1C(=O)n2c1cc(CSC(=S)N1CCCC1C)c2C(=O)O
C20H27N3O4S2
MolWeight437.59
TPSA91.64
logP3.58
QED0.47
SAscore3.93
Similarity0.46
COC(=O)CCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nccs3)CS[C@@H]12
C16H17N3O6S3
MolWeight443.53
TPSA125.9
logP0.93
QED0.34
SAscore3.52
Similarity0.45
Cc1ccsc1C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3CCC3)CSC12
C18H20N2O4S3
MolWeight424.57
TPSA86.71
logP2.69
QED0.68
SAscore3.58
Similarity0.42
CCCCCC(=O)[C@@H]1C(=O)NC(C(=O)O)=C(NC(=S)N2CCCCC2)CC1C1CC1
C22H33N3O4S
MolWeight435.59
TPSA98.74
logP2.96
QED0.31
SAscore3.84
Similarity0.41
CCCCCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3cc(Br)ccc3C)C[C@H]12
C21H25BrN2O4
MolWeight449.35
TPSA86.71
logP3.32
QED0.47
SAscore3.37
Similarity0.41
CCCCCC(=O)SCC1=C(O)C(=O)N(CCC(=O)N2CCCC2)C1=O
C18H26N2O5S
MolWeight382.48
TPSA94.99
logP2.02
QED0.48
SAscore2.82
Similarity0.4
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)457.64
???
Molecular Refractivity (MR)119.689
???
Volume395
???
Density1.159
???
pKa5.715
???
Check Acidacid
???
nHA6
???
nHD2
???
nRot8
???
nRing3
???
MaxRing8
???
nHet10
???
fChar0
???
nRig18
???
Flexibility0.444
???
Stereo Centers2
???
TPSA89.95
???
logS-3.809
???
logP2.419
???
Medicinal Chemistry
QED0.326
???
SAscore3.508
???
SCscore3.69
???
Fsp30.684
???
NPscore-0.438
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.032
???
MDCK Permeability-1.8e-06
???
Pgp-inhibitor---
???
Pgp-substrate+
???
HIA++
???
F20%---
???
F30%---
???
Distribution
PPB73.805%
???
VD0.197
???
BBB Penetration---
???
Fu28.084%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor-
???
CYP2C9 substrate++
???
CYP3A4 inhibitor-
???
CYP3A4 substrate--
???
Excretion
CL0.853
???
T1/20.977
???
Toxicity
hERG Blockers+
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.281
???
IGC502.304
???
LC50FM5.128
???
LC50DM6.98
???
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 Rule2 alert(s)
???
Skin Sensitization Rule7 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule4 alert(s)
???
FAF-Drugs4 Rule6 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor--
???