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NS(=O)(=O)c1ccccc1
NS(=O)(=O)c1ccccc1
Optimized 10
NS(=O)(=O)c1ccccccccc1
C10H11NO2S
MolWeight209.27
TPSA60.16
logP1.46
QED0.76
SAscore1.69
Similarity0.69
NS(=O)(=O)c1ccc(-c2ccccc2)cc1
C12H11NO2S
MolWeight233.29
TPSA60.16
logP2.0
QED0.86
SAscore1.4
Similarity0.53
NS(=O)(=O)c1ccccc1Cl
C6H6ClNO2S
MolWeight191.64
TPSA60.16
logP0.99
QED0.72
SAscore1.69
Similarity0.51
NS(=O)(=O)c1ccc2ccccc2c1
C10H9NO2S
MolWeight207.25
TPSA60.16
logP1.49
QED0.77
SAscore1.56
Similarity0.5
NS(=O)(=O)c1ccccc1Sc1ccccc1
C12H11NO2S2
MolWeight265.36
TPSA60.16
logP2.48
QED0.93
SAscore1.93
Similarity0.42
Cc1ccccc1NS(=O)(=O)c1ccccc1
C13H13NO2S
MolWeight247.32
TPSA46.17
logP2.8
QED0.91
SAscore1.42
Similarity0.42
O=S(=O)(O)CC1(c2ccccc2)CC1
C10H12O3S
MolWeight212.27
TPSA54.37
logP1.61
QED0.77
SAscore2.35
Similarity0.41
NS(=O)(=O)c1ccccc1-c1ccsc1
C10H9NO2S2
MolWeight239.32
TPSA60.16
logP2.06
QED0.87
SAscore2.03
Similarity0.41
NS(=O)(=O)c1cccc(-c2ncco2)c1
C9H8N2O3S
MolWeight224.24
TPSA86.19
logP0.99
QED0.82
SAscore2.21
Similarity0.41
CS(=O)(=O)C(N)(Cc1ccccc1)C1CC1
C12H17NO2S
MolWeight239.34
TPSA60.16
logP1.34
QED0.86
SAscore2.98
Similarity0.4
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)157.19
???
Molecular Refractivity (MR)37.815
???
Volume130
???
Density1.209
???
pKa6.924
???
Check Acidbase
???
nHA2
???
nHD1
???
nRot1
???
nRing1
???
MaxRing6
???
nHet4
???
fChar0
???
nRig8
???
Flexibility0.125
???
Stereo Centers0
???
TPSA60.16
???
logS-1.415
???
logP0.334
???
Medicinal Chemistry
QED0.638
???
SAscore1.369
???
SCscore1.397
???
Fsp30.0
???
NPscore-1.571
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.153
???
MDCK Permeability-2.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate-
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB62.876%
???
VD0.594
???
BBB Penetration++
???
Fu30.833%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL1.184
???
T1/20.012
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion--
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.469
???
IGC50-0.606
???
LC50FM2.52
???
LC50DM8.461
???
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---
???