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Nc1nc(-c2ccc(O)cc2)cs1
Nc1nc(-c2ccc(O)cc2)cs1
Optimized 10
Nc1nc(-c2ccc(C3CC3)cc2)cs1
C12H12N2S
MolWeight216.07
TPSA38.91
logP3.19
QED0.84
SAscore1.96
Similarity0.63
Nc1nc(-c2nc(-c3ccc(O)cc3)ccc2NO)cs1
C14H12N4O2S
MolWeight300.07
TPSA104.29
logP2.63
QED0.55
SAscore2.56
Similarity0.59
Nc1nc(-c2ccc(S(=O)(=O)NCCO)cc2)cs1
C11H13N3O3S2
MolWeight299.04
TPSA105.31
logP0.68
QED0.75
SAscore2.14
Similarity0.55
Nc1nc(C2C=C(c3ccc(O)cc3)SC2=O)cs1
C13H10N2O2S2
MolWeight290.02
TPSA76.21
logP2.56
QED0.89
SAscore3.61
Similarity0.54
Nc1nc(-c2ccc(O)c(-c3ccc(O)cc3O)c2)cs1
C15H12N2O3S
MolWeight300.06
TPSA99.6
logP2.72
QED0.58
SAscore2.36
Similarity0.52
NC1=NC(c2ccc(O)cc2)=CS12C=C2
C11H10N2OS
MolWeight218.05
TPSA58.61
logP1.5
QED0.76
SAscore3.89
Similarity0.46
NC=NCc1csc(O)c1-c1ccc(O)cc1
C12H12N2O2S
MolWeight248.06
TPSA78.84
logP2.09
QED0.58
SAscore3.21
Similarity0.44
Nc1nc(-c2ccc(O)c(S(=O)(=O)Nc3ccccc3)c2)cs1
C15H13N3O3S2
MolWeight347.04
TPSA105.31
logP2.9
QED0.67
SAscore2.17
Similarity0.44
Nc1nc(CN2C(=O)C(c3ccc(O)cc3)CC2=NO)cs1
C14H14N4O3S
MolWeight318.08
TPSA112.04
logP1.41
QED0.59
SAscore3.4
Similarity0.41
NC1=NC(c2ccc(O)cc2)=C[SH]1Nc1nc(C(F)F)cs1
C13H12F2N4OS2
MolWeight342.04
TPSA83.53
logP2.65
QED0.64
SAscore4.26
Similarity0.41
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)192.24
???
Molecular Refractivity (MR)53.627
???
Volume162
???
Density1.187
???
pKa6.472
???
Check Acidbase
???
nHA4
???
nHD2
???
nRot1
???
nRing2
???
MaxRing6
???
nHet4
???
fChar0
???
nRig11
???
Flexibility0.091
???
Stereo Centers0
???
TPSA59.14
???
logS-2.018
???
logP2.098
???
Medicinal Chemistry
QED0.727
???
SAscore1.941
???
SCscore2.391
???
Fsp30.0
???
NPscore-0.92
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.254
???
MDCK Permeability-1.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB80.838%
???
VD1.725
???
BBB Penetration-
???
Fu40.448%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate+
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL1.686
???
T1/20.389
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.792
???
IGC501.233
???
LC50FM3.894
???
LC50DM9.798
???
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 Rule5 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???