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Cc1ccc(S(=O)(=O)N2N=Cc3ccccc3B2O)cc1
Cc1ccc(S(=O)(=O)N2N=Cc3ccccc3B2O)cc1
Optimized 10
Cc1ccc(S(=O)(=O)N2N=Cc3ccccc3B2C2=CC2)cc1
C17H15BN2O2S
MolWeight322.09
TPSA49.74
logP2.23
QED0.81
SAscore3.2
Similarity0.75
Cc1ccc(S(=O)(=O)N2N=Cc3ccccc3B(O)C2=O)cc1
C15H13BN2O4S
MolWeight328.07
TPSA87.04
logP1.35
QED0.83
SAscore3.1
Similarity0.73
Cc1ccc(S(=O)(=O)N2CSB(O)c3ccccc3C=N2)cc1
C15H15BN2O3S2
MolWeight346.06
TPSA69.97
logP1.34
QED0.84
SAscore3.27
Similarity0.72
Cc1ccc(S(=O)(=O)N2N=Cc3ccccc3-c3ccccc3B2O)cc1
C20H17BN2O3S
MolWeight376.11
TPSA69.97
logP2.15
QED0.7
SAscore2.82
Similarity0.72
Cc1ccc(S(=O)(=O)N2N=Cc3ccccc3B(O)[C@H]2C2CC2)cc1
C18H19BN2O3S
MolWeight354.12
TPSA69.97
logP1.72
QED0.85
SAscore3.6
Similarity0.68
Cc1ccc(S(=O)(=O)N2N=Cc3ccccc3B(O)N(C3CC3)C2=O)cc1
C18H18BN3O4S
MolWeight383.11
TPSA90.28
logP1.31
QED0.81
SAscore3.27
Similarity0.68
Cc1ccc(S(=O)(=O)N2C=NN(S(=O)(=O)C3=CC3)B(O)c3ccccc3C=N2)cc1
C18H17BN4O5S2
MolWeight444.07
TPSA119.71
logP1.12
QED0.69
SAscore4.09
Similarity0.67
Cc1ccc(S(=O)(=O)N2N=Cc3ccccc3B2c2cccnc2O)cc1
C19H16BN3O3S
MolWeight377.1
TPSA82.86
logP1.29
QED0.7
SAscore3.18
Similarity0.66
Cc1ccc(S(=O)(=O)N2N=Cc3ccccc3B2S(=O)(=O)NC2CC2)cc1
C17H18BN3O4S2
MolWeight403.08
TPSA95.91
logP0.79
QED0.75
SAscore3.18
Similarity0.65
Cc1ccc(S(=O)(=O)N2N=Cc3ccccc3B2c2ccccc2B(O)O)cc1
C20H18B2N2O4S
MolWeight404.12
TPSA90.2
logP0.03
QED0.59
SAscore3.25
Similarity0.62
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)300.15
???
Molecular Refractivity (MR)81.847
???
Volume256
???
Density1.172
???
pKa7.04
???
Check Acidbase
???
nHA4
???
nHD1
???
nRot2
???
nRing3
???
MaxRing10
???
nHet7
???
fChar0
???
nRig19
???
Flexibility0.105
???
Stereo Centers0
???
TPSA69.97
???
logS-2.749
???
logP0.721
???
Medicinal Chemistry
QED0.831
???
SAscore2.881
???
SCscore1.927
???
Fsp30.071
???
NPscore-0.884
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.771
???
MDCK Permeability3.7e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB79.859%
???
VD0.442
???
BBB Penetration--
???
Fu35.979%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate-
???
Excretion
CL0.583
???
T1/20.59
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity-
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors0.684
???
IGC50-0.12
???
LC50FM3.709
???
LC50DM7.951
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???