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CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
Optimized 10
Cc1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
C18H22N2S
MolWeight298.15
TPSA6.48
logP5.19
QED0.82
SAscore2.12
Similarity0.79
CC(=O)c1ccc2c(c1)N(CCCN(C)C)[CH]c1ccccc1S2
C20H23N2OS
MolWeight339.15
TPSA23.55
logP3.31
QED0.76
SAscore2.81
Similarity0.75
CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S(=O)(=O)CS2
C20H24N2O3S2
MolWeight404.12
TPSA57.69
logP2.89
QED0.71
SAscore2.78
Similarity0.71
CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1SC[C@@H]2N(C)C
C23H31N3OS
MolWeight397.22
TPSA26.79
logP3.54
QED0.66
SAscore3.06
Similarity0.68
CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1SC2c1ccco1
C24H26N2O2S
MolWeight406.17
TPSA36.69
logP4.35
QED0.49
SAscore3.1
Similarity0.64
CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S(=O)(=O)NC2
C20H25N3O3S
MolWeight387.16
TPSA69.72
logP1.86
QED0.8
SAscore2.7
Similarity0.63
CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1[C@]21C=CC(=O)S1
C23H24N2O2S
MolWeight392.16
TPSA40.62
logP3.13
QED0.71
SAscore3.85
Similarity0.62
CC(=O)c1cc2c3c(c1)N(CCCN(C)C)c1ccccc1S[C@H]3CC2
C22H26N2OS
MolWeight366.18
TPSA23.55
logP4.62
QED0.69
SAscore3.15
Similarity0.62
CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1C21CCCC1
C24H30N2O
MolWeight362.24
TPSA23.55
logP4.72
QED0.69
SAscore2.86
Similarity0.61
CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1N2c1ccsn1
C22H24N4OS
MolWeight392.17
TPSA39.68
logP4.21
QED0.54
SAscore2.81
Similarity0.61
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)326.46
???
Molecular Refractivity (MR)97.189
???
Volume304
???
Density1.074
???
pKa5.35
???
Check Acidbase
???
nHA4
???
nHD0
???
nRot5
???
nRing3
???
MaxRing14
???
nHet4
???
fChar0
???
nRig17
???
Flexibility0.294
???
Stereo Centers0
???
TPSA23.55
???
logS-4.992
???
logP4.444
???
Medicinal Chemistry
QED0.758
???
SAscore2.199
???
SCscore3.699
???
Fsp30.316
???
NPscore-1.213
???
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 Permeability1.467
???
MDCK Permeability1.8e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB94.572%
???
VD8.776
???
BBB Penetration+++
???
Fu3.198%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL1.198
???
T1/20.065
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI+
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors2.239
???
IGC501.636
???
LC50FM5.416
???
LC50DM8.576
???
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 Rule1 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---
???