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CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21
CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21
Optimized 10
CN(C)CCOC1=Cc2ccccc2Sc2ccc(C#N)cc21
C19H18N2OS
MolWeight322.11
TPSA36.26
logP3.79
QED0.85
SAscore2.7
Similarity0.79
CN(C)CCOC1=Cc2ccccc2SC(CO)c2ccc(Cl)cc21
C20H22ClNO2S
MolWeight375.11
TPSA32.7
logP3.85
QED0.83
SAscore3.29
Similarity0.72
CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc2SC1
C19H20ClNOS2
MolWeight377.07
TPSA12.47
logP5.32
QED0.7
SAscore3.31
Similarity0.71
CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc2S1(=O)=O
C18H18ClNO3S2
MolWeight395.04
TPSA46.61
logP3.79
QED0.78
SAscore3.12
Similarity0.71
CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc2S(=O)(=O)NC1=O
C19H19ClN2O4S2
MolWeight438.05
TPSA75.71
logP2.73
QED0.79
SAscore3.51
Similarity0.7
CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc2S(=O)(=O)C1
C19H20ClNO3S2
MolWeight409.06
TPSA46.61
logP3.68
QED0.76
SAscore3.47
Similarity0.68
CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc2OC(=O)N1
C19H19ClN2O3S
MolWeight390.08
TPSA50.8
logP3.96
QED0.83
SAscore3.43
Similarity0.67
CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc2C1c1nn[nH]n1
C20H20ClN5OS
MolWeight413.11
TPSA66.93
logP3.97
QED0.68
SAscore3.55
Similarity0.62
CN(C)CCOC1=Cc2ccccc2Sc2ccc(S(C)(=O)=O)cc2C1
C20H23NO3S2
MolWeight389.11
TPSA46.61
logP3.3
QED0.78
SAscore2.8
Similarity0.58
Cc1ccc2c(c1)S(=O)(=O)NC(OCCN(C)C)=Cc1ccccc1S2
C19H22N2O3S2
MolWeight390.11
TPSA58.64
logP3.0
QED0.87
SAscore3.54
Similarity0.58
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)331.87
???
Molecular Refractivity (MR)94.394
???
Volume291
???
Density1.14
???
pKa5.202
???
Check Acidbase
???
nHA3
???
nHD0
???
nRot4
???
nRing3
???
MaxRing15
???
nHet4
???
fChar0
???
nRig17
???
Flexibility0.235
???
Stereo Centers0
???
TPSA12.47
???
logS-5.123
???
logP4.881
???
Medicinal Chemistry
QED0.792
???
SAscore2.567
???
SCscore2.806
???
Fsp30.222
???
NPscore-0.773
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.531
???
MDCK Permeability1.0e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB93.410%
???
VD5.899
???
BBB Penetration+++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+++
???
Excretion
CL1.39
???
T1/20.016
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI--
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors2.443
???
IGC502.078
???
LC50FM6.033
???
LC50DM9.067
???
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 Rule1 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule3 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???