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c1ccc(NC2Cc3ncccc3S2)cc1
c1ccc(NC2Cc3ncccc3S2)cc1
Optimized 10
c1ccc(NCC2Cc3ncccc3S2)cc1
C14H14N2S
MolWeight242.35
TPSA24.92
logP3.21
QED0.89
SAscore3.02
Similarity0.71
COCCOc1ccc(NC2Cc3ncccc3S2)cc1
C16H18N2O2S
MolWeight302.4
TPSA43.38
logP3.19
QED0.83
SAscore3.14
Similarity0.55
C1=Cc2cccc(NC3Cc4ncccc4S3)c2CS1
C16H14N2S2
MolWeight298.44
TPSA24.92
logP4.39
QED0.89
SAscore4.06
Similarity0.54
COC(NC1Cc2ccccc2S1)c1ccccn1
C15H16N2OS
MolWeight272.37
TPSA34.15
logP2.99
QED0.87
SAscore3.71
Similarity0.49
Brc1ccccc1NC1Cc2ccccc2S1
C14H12BrNS
MolWeight306.23
TPSA12.03
logP4.54
QED0.87
SAscore2.97
Similarity0.48
Oc1cccnc1N1CCC(CNc2ccccc2)C1
C16H19N3O
MolWeight269.35
TPSA48.39
logP2.73
QED0.9
SAscore2.58
Similarity0.43
COc1ccc(OC2Cc3ncccc3S2)cc1
C14H13NO2S
MolWeight259.33
TPSA31.35
logP3.14
QED0.85
SAscore3.03
Similarity0.42
COC(CCc1ccccc1)NC1Cc2ncccc2N1
C17H21N3O
MolWeight283.38
TPSA46.18
logP2.57
QED0.8
SAscore3.62
Similarity0.41
O=c1sc2cccnc2n1CCCNc1ccccc1
C15H15N3OS
MolWeight285.37
TPSA46.92
logP2.96
QED0.73
SAscore2.28
Similarity0.41
CC(C)[C@H](NC1Cc2ccccc2S1)c1ccncc1
C17H20N2S
MolWeight284.43
TPSA24.92
logP4.04
QED0.92
SAscore3.45
Similarity0.39
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)228.32
???
Molecular Refractivity (MR)67.651
???
Volume203
???
Density1.125
???
pKa7.204
???
Check Acidbase
???
nHA3
???
nHD1
???
nRot2
???
nRing3
???
MaxRing9
???
nHet3
???
fChar0
???
nRig16
???
Flexibility0.125
???
Stereo Centers1
???
TPSA24.92
???
logS-3.878
???
logP3.168
???
Medicinal Chemistry
QED0.854
???
SAscore3.16
???
SCscore2.723
???
Fsp30.154
???
NPscore-0.512
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.715
???
MDCK Permeability2.8e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB91.725%
???
VD5.162
???
BBB Penetration+++
???
Fu12.294%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+
???
Excretion
CL2.171
???
T1/20.437
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization+
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.237
???
IGC500.61
???
LC50FM3.984
???
LC50DM10.216
???
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 Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???