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Cc1ccc(S(=O)(=O)NNC(=O)c2cccc(C(=O)N/N=C/c3ccc(O)cc3)c2)cc1
Cc1ccc(S(=O)(=O)NNC(=O)c2cccc(C(=O)N/N=C/c3ccc(O)cc3)c2)cc1
Optimized 10
Cc1ccc(S(=O)(=O)NNC(=O)c2cccc(C(=O)N/N=C/c3cc(O)cc(F)c3)c2)cc1
C22H19FN4O5S
MolWeight470.48
TPSA136.96
logP2.23
QED0.31
SAscore2.39
Similarity0.77
Cc1ccc(C(=O)N[C@@H](C)C(=O)Nc2cccc(C(=O)N/N=C/c3ccc(O)cc3)c2)cc1
C25H24N4O4
MolWeight444.49
TPSA119.89
logP3.22
QED0.33
SAscore2.51
Similarity0.65
COc1cccc(S(=O)(=O)NCc2cccc(C(=O)N/N=C/c3ccc(O)cc3)c2)c1
C22H21N3O5S
MolWeight439.49
TPSA117.09
logP2.64
QED0.37
SAscore2.15
Similarity0.58
CC(C)(C)c1ccc(S(=O)(=O)Nc2ccccc2C(=O)N/N=C/c2ccc(O)cc2)cc1
C24H25N3O4S
MolWeight451.55
TPSA107.86
logP4.25
QED0.38
SAscore2.18
Similarity0.56
C[C@@H](NS(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccccc2)c1)c1ccc(O)cc1
C22H21N3O5S
MolWeight439.49
TPSA124.6
logP2.51
QED0.44
SAscore2.46
Similarity0.51
CCC=C1C=CCC(CCNS(=O)(=O)c2cccc(C(=O)N/N=C/c3ccc(O)cc3)c2)=C1
C25H27N3O4S
MolWeight465.58
TPSA107.86
logP4.05
QED0.38
SAscore2.96
Similarity0.51
Cc1ccc(S(=O)(=O)NNC(=O)c2cccc(C(=O)NCc3ccccn3)c2C)cc1
C22H22N4O4S
MolWeight438.51
TPSA117.26
logP2.25
QED0.49
SAscore2.18
Similarity0.49
Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N/N=C/c3nnc(C)cc3C)c2)cc1
C21H21N5O3S
MolWeight423.5
TPSA113.41
logP2.97
QED0.47
SAscore2.46
Similarity0.49
Cc1ccc(S(=O)(=O)NNC(=O)c2cccc(O)c2C(=O)NCC=CCCF)cc1
C20H22FN3O5S
MolWeight435.48
TPSA124.6
logP1.97
QED0.35
SAscore2.7
Similarity0.47
COc1ccc(S(=O)(=O)Nc2cccc(C(=O)NNC(=O)c3ccccc3C(=O)O)c2)cc1
C22H19N3O7S
MolWeight469.48
TPSA150.9
logP2.27
QED0.39
SAscore2.03
Similarity0.46
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)452.49
???
Molecular Refractivity (MR)118.576
???
Volume386
???
Density1.172
???
pKa5.145
???
Check Acidbase
???
nHA6
???
nHD4
???
nRot7
???
nRing3
???
MaxRing6
???
nHet10
???
fChar0
???
nRig23
???
Flexibility0.304
???
Stereo Centers0
???
TPSA136.96
???
logS-5.746
???
logP2.088
???
Medicinal Chemistry
QED0.321
???
SAscore2.206
???
SCscore2.578
???
Fsp30.045
???
NPscore-1.607
???
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-0.341
???
MDCK Permeability1.7e-05
???
Pgp-inhibitor---
???
Pgp-substrate-
???
HIA-
???
F20%--
???
F30%--
???
Distribution
PPB82.738%
???
VD0.554
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+
???
CYP3A4 inhibitor++
???
CYP3A4 substrate+
???
Excretion
CL0.829
???
T1/20.113
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors0.78
???
IGC502.169
???
LC50FM5.07
???
LC50DM4.824
???
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 Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule5 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???