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Cc1ccc(NS(=O)(=O)c2ccccc2)c(C(=O)O)c1
Cc1ccc(NS(=O)(=O)c2ccccc2)c(C(=O)O)c1
Optimized 10
Cc1ccc(NS(=O)(=O)c2ccccc2)c(C(=O)N2CCNC2=O)c1
C17H17N3O4S
MolWeight359.09
TPSA95.58
logP2.26
QED0.87
SAscore2.15
Similarity0.67
Cc1ccc(NS(=O)(=O)c2ccccc2)c(C(=O)N2CC3CC2CO3)c1
C19H20N2O4S
MolWeight372.11
TPSA75.71
logP2.05
QED0.89
SAscore3.74
Similarity0.63
Cc1ccc(NS(=O)(=O)c2ccccc2)c(C(=O)N(C)Cc2ccco2)c1
C20H20N2O4S
MolWeight384.11
TPSA79.62
logP3.46
QED0.7
SAscore2.06
Similarity0.62
Cc1ccc(NS(=O)(=O)c2ccccc2)c(C2CN2)c1C(=O)O
C16H16N2O4S
MolWeight332.08
TPSA105.41
logP2.04
QED0.73
SAscore2.79
Similarity0.62
Cc1ccc(NS(=O)(=O)c2ccccc2)c(C(O)=N[C@@H]2C[C@H]3CC[C@@H]2C3)c1
C21H24N2O3S
MolWeight384.15
TPSA78.76
logP4.28
QED0.6
SAscore4.13
Similarity0.61
Cc1ccc(N[C@](C)(O)c2ccccc2)c(C(=O)O)c1
C16H17NO3
MolWeight271.12
TPSA69.56
logP3.46
QED0.75
SAscore2.63
Similarity0.59
Cc1ccc(NS(=O)(=O)c2ccc(C(=O)O)c(CO)c2)c(-c2ccccc2)c1
C21H19NO5S
MolWeight397.1
TPSA103.7
logP3.86
QED0.59
SAscore2.09
Similarity0.58
Cc1ccc(NS(=O)(=O)c2ccccc2)c(S(=O)(=O)Nc2ccc(C(=O)O)cc2)c1
C20H18N2O6S2
MolWeight446.06
TPSA129.64
logP3.52
QED0.51
SAscore2.0
Similarity0.57
Cc1ccc(NS(=O)(=O)c2ccccc2)c(S(=O)(=O)N2CCCC2)c1
C17H20N2O4S2
MolWeight380.09
TPSA83.55
logP3.01
QED0.86
SAscore1.95
Similarity0.56
Cc1ccc(NS(=O)(=O)c2ccccc2)c([C@@H](O)N2CCC[C@H](O)C2=O)c1
C19H22N2O5S
MolWeight390.12
TPSA106.94
logP1.79
QED0.72
SAscore3.25
Similarity0.55
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)291.33
???
Molecular Refractivity (MR)75.389
???
Volume246
???
Density1.184
???
pKa4.449
???
Check Acidacid
???
nHA3
???
nHD2
???
nRot4
???
nRing2
???
MaxRing6
???
nHet6
???
fChar0
???
nRig15
???
Flexibility0.267
???
Stereo Centers0
???
TPSA83.47
???
logS-3.031
???
logP2.494
???
Medicinal Chemistry
QED0.906
???
SAscore1.657
???
SCscore1.98
???
Fsp30.071
???
NPscore-1.485
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.136
???
MDCK Permeability2.7e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB92.262%
???
VD0.105
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor-
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL0.66
???
T1/20.867
???
Toxicity
hERG Blockers--
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization---
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors-0.101
???
IGC500.667
???
LC50FM3.656
???
LC50DM7.465
???
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 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---
???