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Cc1ccc(S(=O)(=O)NC(=O)c2cccc(C(=O)N/N=C/c3ccc(O)cc3)c2)cc1
Cc1ccc(S(=O)(=O)NC(=O)c2cccc(C(=O)N/N=C/c3ccc(O)cc3)c2)cc1
Optimized 10
Cc1ccc(S(=O)(=O)NC(=O)c2ccc(/C=N/NC(=O)c3ccc(O)cc3)cc2)cc1
C22H19N3O5S
MolWeight437.48
TPSA124.93
logP2.58
QED0.4
SAscore2.08
Similarity0.83
Cc1ccc(NC(=O)c2cccc(C(=O)NS(=O)(=O)CCCc3ccc(O)cc3)c2)cc1
C24H24N2O5S
MolWeight452.53
TPSA112.57
logP3.65
QED0.48
SAscore2.1
Similarity0.61
Cc1ccc(S(=O)(=O)NC(=O)c2cccc(C(=O)c3ccc4c(c3)C(=O)N=C4)c2)cc1
C23H16N2O5S
MolWeight432.46
TPSA109.74
logP2.92
QED0.62
SAscore2.46
Similarity0.57
Cc1ccc(/C=N/NC(=O)c2cccc(CCNC(=O)c3cccnc3)c2)cc1
C23H22N4O2
MolWeight386.46
TPSA83.45
logP3.13
QED0.48
SAscore2.02
Similarity0.55
Cc1ccc(C(=O)Nc2cccc(C(=O)NS(=O)(=O)c3ccccc3CO)c2)cc1
C22H20N2O5S
MolWeight424.48
TPSA112.57
logP2.86
QED0.56
SAscore2.0
Similarity0.53
CCc1ccccc1S(=O)(=O)NC(=O)c1cccc(C(=O)N/N=C/c2ccco2)c1
C21H19N3O5S
MolWeight425.47
TPSA117.84
logP2.73
QED0.45
SAscore2.33
Similarity0.52
CC(C)(C)OC(=O)C1(NC(=O)c2cccc(C(=O)N/N=C/c3ccc(O)cc3)c2)CC1
C23H25N3O5
MolWeight423.47
TPSA117.09
logP2.76
QED0.38
SAscore2.43
Similarity0.52
COCCOC(=O)[C@@H](C)NC(=O)c1cccc(C(=O)NS(=O)(=O)c2ccc(C)cc2)c1
C21H24N2O7S
MolWeight448.5
TPSA127.87
logP1.42
QED0.44
SAscore2.58
Similarity0.51
COc1cccc(S(=O)(=O)NC(=O)c2cccc(C(=O)Nc3cnc(O)s3)c2)c1
C18H15N3O6S2
MolWeight433.47
TPSA134.69
logP2.23
QED0.54
SAscore2.52
Similarity0.46
Cc1ccc(S(=O)(=O)NCc2cccc(C(=O)NC(=O)CCc3ccc[nH]3)c2)cc1
C22H23N3O4S
MolWeight425.51
TPSA108.13
logP2.69
QED0.52
SAscore2.31
Similarity0.46
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)437.48
???
Molecular Refractivity (MR)115.44
???
Volume373
???
Density1.173
???
pKa5.021
???
Check Acidbase
???
nHA6
???
nHD3
???
nRot6
???
nRing3
???
MaxRing6
???
nHet9
???
fChar0
???
nRig23
???
Flexibility0.261
???
Stereo Centers0
???
TPSA124.93
???
logS-5.254
???
logP2.583
???
Medicinal Chemistry
QED0.404
???
SAscore2.125
???
SCscore2.906
???
Fsp30.045
???
NPscore-1.26
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS1 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.078
???
MDCK Permeability7.9e-06
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA++
???
F20%++
???
F30%++
???
Distribution
PPB95.688%
???
VD0.389
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+
???
CYP3A4 inhibitor+
???
CYP3A4 substrate+
???
Excretion
CL0.767
???
T1/20.232
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.972
???
IGC502.084
???
LC50FM5.253
???
LC50DM5.271
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???