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Cc1ccccc1-c1n[nH]c(=S)n1N
Cc1ccccc1-c1n[nH]c(=S)n1N
Optimized 10
Cc1ccccc1-c1n[nH]c(=S)n1CC(N)=O
C11H12N4OS
MolWeight248.07
TPSA76.7
logP1.31
QED0.81
SAscore2.23
Similarity0.65
Cc1ccccc1-c1n[nH]c(=S)n1C1CC1
C12H13N3S
MolWeight231.08
TPSA33.61
logP2.77
QED0.8
SAscore2.28
Similarity0.65
Cc1ccccc1-c1n[nH]c(=S)n1-c1ncc(Cl)n1N
C12H11ClN6S
MolWeight306.05
TPSA77.45
logP2.56
QED0.56
SAscore2.9
Similarity0.61
Cc1ccccc1-c1n[nH]c(=S)n1-c1ccccc1
C15H13N3S
MolWeight267.08
TPSA33.61
logP3.37
QED0.71
SAscore1.95
Similarity0.54
Cc1ccccc1-c1n[nH]c(=S)n1NCc1ocnc1N
C13H14N6OS
MolWeight302.09
TPSA97.69
logP2.27
QED0.64
SAscore3.07
Similarity0.52
Cc1ccccc1-c1n[nH]c(=S)n1C[C@@H]1CCCCCN1N
C16H23N5S
MolWeight317.17
TPSA62.87
logP3.25
QED0.67
SAscore3.1
Similarity0.52
Cc1ccccc1C1=Nn2c(=S)[nH]nc(c2=O)S1
C11H8N4OS2
MolWeight276.01
TPSA63.04
logP2.4
QED0.81
SAscore4.28
Similarity0.5
Cc1ccccc1-c1n[nH]c(=S)n1CCc1cccn1C
C16H18N4S
MolWeight298.13
TPSA38.54
logP3.35
QED0.75
SAscore2.48
Similarity0.5
Cc1ccccc1-c1n[nH]c(=S)n1NCn1cn[nH]c1=S
C12H13N7S2
MolWeight319.07
TPSA79.25
logP2.42
QED0.64
SAscore3.12
Similarity0.5
Cc1ccccc1-c1n[nH]c(=S)n1NCc1cccc(N)c1C(=O)O
C17H17N5O2S
MolWeight355.11
TPSA108.96
logP2.67
QED0.41
SAscore2.6
Similarity0.45
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)206.27
???
Molecular Refractivity (MR)57.735
???
Volume176
???
Density1.172
???
pKa7.281
???
Check Acidbase
???
nHA4
???
nHD2
???
nRot1
???
nRing2
???
MaxRing6
???
nHet5
???
fChar0
???
nRig12
???
Flexibility0.083
???
Stereo Centers0
???
TPSA59.63
???
logS-3.179
???
logP1.63
???
Medicinal Chemistry
QED0.55
???
SAscore2.326
???
SCscore2.619
???
Fsp30.111
???
NPscore-1.896
???
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 Permeability0.884
???
MDCK Permeability-1.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB67.374%
???
VD1.496
???
BBB Penetration-
???
Fu44.985%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+
???
CYP3A4 inhibitor--
???
CYP3A4 substrate---
???
Excretion
CL1.055
???
T1/20.025
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization+
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors0.346
???
IGC500.459
???
LC50FM4.289
???
LC50DM10.423
???
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 Rule7 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule2 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---
???