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O=S1(=O)N=C(Nc2ccccc2)c2ccccc21
O=S1(=O)N=C(Nc2ccccc2)c2ccccc21
Optimized 10
O=S1(=O)N=C(Nc2ccccc2)c2ccccc2S1
C13H10N2O2S2
MolWeight290.37
TPSA58.53
logP2.9
QED0.82
SAscore2.71
Similarity0.73
O=S1(=O)N=C(Nc2ccccc2)c2cc(F)ccc21
C13H9FN2O2S
MolWeight276.29
TPSA58.53
logP2.39
QED0.87
SAscore2.23
Similarity0.71
O=S1(=O)N=C(Nc2ccccc2)c2cc3ccccc3nc21
C16H11N3O2S
MolWeight309.35
TPSA71.42
logP2.8
QED0.75
SAscore2.48
Similarity0.66
COc1ccccc1C1=NC(Nc2ccccc2)=NS1(=O)=O
C15H13N3O3S
MolWeight315.35
TPSA80.12
logP2.25
QED0.94
SAscore2.62
Similarity0.6
O=S1(=O)N=C(NC2CCCC2(O)c2ccccc2)c2ccccc21
C18H18N2O3S
MolWeight342.42
TPSA78.76
logP2.17
QED0.88
SAscore3.41
Similarity0.59
O=S1(=O)N=C(Nc2ccc(C3CC3)cc2F)c2ccccc21
C16H13FN2O2S
MolWeight316.36
TPSA58.53
logP3.26
QED0.93
SAscore2.37
Similarity0.52
O=S1(=O)N=C(NCC(O)c2ccco2)c2ccccc21
C13H12N2O4S
MolWeight292.32
TPSA91.9
logP1.05
QED0.88
SAscore3.01
Similarity0.51
CN(Cc1ccccc1)C1=NS(=O)(=O)c2ccccc2N1
C15H15N3O2S
MolWeight301.37
TPSA61.77
logP2.29
QED0.92
SAscore2.46
Similarity0.51
O=S1(=O)N=C(O)c2ccccc2C1=NCc1ccccc1
C15H12N2O3S
MolWeight300.34
TPSA79.09
logP2.28
QED0.92
SAscore2.87
Similarity0.49
O=S1(=O)N=C(c2ccccc2)c2ccccc2C1NC1CC1
C17H16N2O2S
MolWeight312.39
TPSA58.53
logP2.62
QED0.95
SAscore3.18
Similarity0.47
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)258.3
???
Molecular Refractivity (MR)70.23
???
Volume213
???
Density1.213
???
pKa5.942
???
Check Acidbase
???
nHA3
???
nHD1
???
nRot1
???
nRing3
???
MaxRing9
???
nHet5
???
fChar0
???
nRig18
???
Flexibility0.056
???
Stereo Centers0
???
TPSA58.53
???
logS-3.761
???
logP2.248
???
Medicinal Chemistry
QED0.853
???
SAscore2.029
???
SCscore2.809
???
Fsp30.0
???
NPscore-1.717
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.247
???
MDCK Permeability1.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB89.544%
???
VD0.603
???
BBB Penetration+++
???
Fu4.365%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate+
???
CYP2C9 inhibitor+
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL0.968
???
T1/20.369
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors0.467
???
IGC501.178
???
LC50FM4.299
???
LC50DM8.768
???
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 Rule0 alert(s)
???
Skin Sensitization Rule3 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---
???