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O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
Optimized 10
CC(=O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
C19H16N4O4S
MolWeight396.09
TPSA121.08
logP3.75
QED0.48
SAscore2.46
Similarity0.88
O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccc(Nc4ccccn4)cc3)cc2)ccc1O
C24H19N5O5S
MolWeight489.11
TPSA153.34
logP5.02
QED0.24
SAscore2.5
Similarity0.75
O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c[nH]1
C16H13N5O4S
MolWeight371.07
TPSA136.87
logP2.92
QED0.57
SAscore2.71
Similarity0.72
O=C(O)c1cc(/N=N/S(=O)(=O)c2ccc(Nc3ccccn3)cc2)ccc1O
C18H14N4O5S
MolWeight398.07
TPSA141.31
logP3.44
QED0.54
SAscore2.56
Similarity0.72
O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)NC3CCN(c4ccccn4)CC3)cc2)ccc1O
C23H23N5O5S
MolWeight481.14
TPSA144.55
logP3.68
QED0.43
SAscore2.6
Similarity0.69
O=C(O)c1cc(/N=N/c2ccc(S(=O)c3ccccn3)cc2)ccc1O
C18H13N3O4S
MolWeight367.06
TPSA112.21
logP3.5
QED0.66
SAscore3.23
Similarity0.68
O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)NCc3ccc[nH]3)cc2)ccc1O
C18H16N4O5S
MolWeight400.08
TPSA144.21
logP2.95
QED0.45
SAscore2.68
Similarity0.68
O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1O
C13H10N2O6S
MolWeight322.03
TPSA136.62
logP2.79
QED0.58
SAscore2.38
Similarity0.65
O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3cccc(O)c3)cc2)ccn1
C18H14N4O5S
MolWeight398.07
TPSA141.31
logP3.73
QED0.54
SAscore2.51
Similarity0.65
O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)C3CC3)cc2)ccc1O
C16H14N2O5S
MolWeight346.06
TPSA116.39
logP3.55
QED0.8
SAscore2.49
Similarity0.61
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)398.4
???
Molecular Refractivity (MR)100.73
???
Volume326
???
Density1.222
???
pKa4.98
???
Check Acidacid
???
nHA7
???
nHD3
???
nRot6
???
nRing3
???
MaxRing6
???
nHet10
???
fChar0
???
nRig22
???
Flexibility0.273
???
Stereo Centers0
???
TPSA141.31
???
logS-3.876
???
logP3.702
???
Medicinal Chemistry
QED0.541
???
SAscore2.426
???
SCscore3.127
???
Fsp30.0
???
NPscore-1.07
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS1 alert(s)
???
ALARM NMR Rule5 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule1 alert(s)
???
Absorption
Caco-2 Permeability0.512
???
MDCK Permeability7.8e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB94.479%
???
VD0.096
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL0.506
???
T1/20.47
???
Toxicity
hERG Blockers-
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors0.982
???
IGC501.689
???
LC50FM5.348
???
LC50DM6.769
???
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 Rule6 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule5 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???