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O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)c2ccccc2)ccc1Cl
O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)c2ccccc2)ccc1Cl
Optimized 10
O=C(Nc1ccccc1C(=O)O)c1cccc(S(=O)(=O)c2ccccc2)c1
C20H15NO5S
MolWeight381.41
TPSA100.54
logP3.47
QED0.7
SAscore1.78
Similarity0.77
O=C(NC(=O)c1cc(S(=O)(=O)c2ccccc2)ccc1F)c1ccccc1F
C20H13F2NO4S
MolWeight401.39
TPSA80.31
logP3.37
QED0.54
SAscore2.0
Similarity0.64
O=C(Nc1ccccc1C(=O)O)c1cc(-c2ccccc2)ccc1I
C20H14INO3
MolWeight443.24
TPSA66.4
logP4.91
QED0.56
SAscore1.82
Similarity0.62
Cn1ccccc1=NC(=O)c1cc(S(=O)(=O)c2ccccc2)ccc1C(=O)O
C20H16N2O5S
MolWeight396.42
TPSA105.8
logP2.3
QED0.73
SAscore2.48
Similarity0.61
O=C(Oc1ccc(C(=O)O)c(C(=O)Nc2ccccc2Cl)c1)c1ccccc1
C21H14ClNO5
MolWeight395.8
TPSA92.7
logP4.51
QED0.49
SAscore1.84
Similarity0.59
O=C(N[C@H](C(=O)O)C1CC1)c1cc(S(=O)(=O)c2ccccc2)ccc1Cl
C18H16ClNO5S
MolWeight393.85
TPSA100.54
logP2.77
QED0.79
SAscore2.54
Similarity0.59
O=C(Nc1ccccc1C(=O)O)c1ccc(S(=O)(=O)CC2=CC=CC2)cc1Cl
C20H16ClNO5S
MolWeight417.87
TPSA100.54
logP3.95
QED0.74
SAscore2.51
Similarity0.58
O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
C19H19ClN2O5S
MolWeight422.89
TPSA103.78
logP3.46
QED0.77
SAscore1.93
Similarity0.58
O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2C=CC=CC2)ccc1F
C19H15FN2O5S
MolWeight402.4
TPSA103.78
logP2.85
QED0.8
SAscore2.61
Similarity0.54
CN(C)c1ccccc1NC(=O)c1ccccc1S(=O)(=O)c1ccc(F)cc1
C21H19FN2O3S
MolWeight398.46
TPSA66.48
logP3.98
QED0.66
SAscore2.02
Similarity0.51
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)415.85
???
Molecular Refractivity (MR)104.7
???
Volume334
???
Density1.245
???
pKa4.699
???
Check Acidacid
???
nHA4
???
nHD2
???
nRot5
???
nRing3
???
MaxRing6
???
nHet8
???
fChar0
???
nRig22
???
Flexibility0.227
???
Stereo Centers0
???
TPSA100.54
???
logS-3.799
???
logP4.123
???
Medicinal Chemistry
QED0.652
???
SAscore1.871
???
SCscore3.053
???
Fsp30.0
???
NPscore-1.552
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.863
???
MDCK Permeability1.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD0.541
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+
???
CYP3A4 inhibitor--
???
CYP3A4 substrate-
???
Excretion
CL0.577
???
T1/20.909
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.88
???
IGC501.56
???
LC50FM5.468
???
LC50DM6.148
???
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 Rule1 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor-
???