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CCOc1ccc2nc(S(N)(=O)=O)sc2c1
CCOc1ccc2nc(S(N)(=O)=O)sc2c1
Optimized 10
CCOc1ccc2nc(S(N)(=O)=O)cc(S)c2c1
C11H12N2O3S2
MolWeight284.03
TPSA82.28
logP1.79
QED0.84
SAscore2.67
Similarity0.55
CCOc1ccc2nc(S(N)(=O)=O)sc2c1C1=CS1
C11H10N2O3S3
MolWeight313.99
TPSA82.28
logP2.4
QED0.94
SAscore3.03
Similarity0.55
CCOc1ccc2nc(S(N)(=O)=O)sc(=O)c2c1Cl
C10H9ClN2O4S2
MolWeight319.97
TPSA99.35
logP1.39
QED0.92
SAscore2.75
Similarity0.53
CCOc1ccc2c(c1)C=c1nc(S(N)(=O)=O)sc1=C(S)S2
C13H12N2O3S4
MolWeight371.97
TPSA82.28
logP1.96
QED0.79
SAscore3.53
Similarity0.52
CCOc1ccc2nc([C@@H]3CCOC3=O)sc2c1
C13H13NO3S
MolWeight263.06
TPSA48.42
logP2.81
QED0.8
SAscore2.9
Similarity0.5
CCOc1ccc2nc(S(N)(=O)=O)sc2c1CCOc1ccc2nc(S(N)(=O)=O)sc2c1
C18H18N4O6S4
MolWeight514.01
TPSA164.56
logP2.71
QED0.36
SAscore2.95
Similarity0.48
CCOc1ccc2nc(SCCN)n(S(N)(=O)=O)c(=O)c2c1
C12H16N4O4S2
MolWeight344.06
TPSA130.3
logP0.24
QED0.55
SAscore2.64
Similarity0.44
CCOc1ccc2nc(S(N)(=O)=O)sc2c1Sc1ccc(C)cc1
C16H16N2O3S3
MolWeight380.03
TPSA82.28
logP3.96
QED0.73
SAscore2.68
Similarity0.44
CCN=c1ccc2nc(S(=O)(=O)N(C)C)sc2cc1F
C12H14FN3O2S2
MolWeight315.05
TPSA62.63
logP2.26
QED0.86
SAscore3.03
Similarity0.44
CCOc1ccc2nc(S(N)(=O)=O)sc2c1CC[C@H]1CS[C@@H]1C
C15H20N2O3S3
MolWeight372.06
TPSA82.28
logP3.06
QED0.84
SAscore3.92
Similarity0.44
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)258.32
???
Molecular Refractivity (MR)62.162
???
Volume204
???
Density1.266
???
pKa6.547
???
Check Acidbase
???
nHA5
???
nHD1
???
nRot3
???
nRing2
???
MaxRing9
???
nHet7
???
fChar0
???
nRig12
???
Flexibility0.25
???
Stereo Centers0
???
TPSA82.28
???
logS-3.643
???
logP1.342
???
Medicinal Chemistry
QED0.9
???
SAscore2.198
???
SCscore2.957
???
Fsp30.222
???
NPscore-2.069
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule4 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.103
???
MDCK Permeability8.4e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB80.842%
???
VD0.53
???
BBB Penetration+
???
Fu15.131%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL0.981
???
T1/20.066
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.535
???
IGC50-0.535
???
LC50FM3.282
???
LC50DM9.321
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???