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CCCS(=O)(=O)NC1CC(N(C)c2ncnc3[nH]ccc23)C1
CCCS(=O)(=O)NC1CC(N(C)c2ncnc3[nH]ccc23)C1
Optimized 10
CCCS(=O)(=O)NC1C=C(c2ncnc3[nH]ccc23)C=CS1
C14H16N4O2S2
MolWeight336.44
TPSA87.74
logP2.26
QED0.87
SAscore4.01
Similarity0.49
CCCS(=O)(=O)NC1CC(N(C)c2cccnc2-c2ccco2)C1
C17H23N3O3S
MolWeight349.46
TPSA75.44
logP2.64
QED0.83
SAscore2.83
Similarity0.49
CCCS(=O)(=O)NC1CN(C(=O)c2ncnc3cc[nH]c23)C1
C13H17N5O3S
MolWeight323.38
TPSA108.05
logP0.11
QED0.81
SAscore2.93
Similarity0.47
CCS(=O)(=O)NC1CC(N(C)C(=O)c2ncnc3sccc23)C1
C14H18N4O3S2
MolWeight354.46
TPSA92.26
logP1.23
QED0.87
SAscore2.96
Similarity0.46
CCCS(=O)(=O)NC1CC(CN(C)Cc2cnc(F)cn2)C1
C14H23FN4O2S
MolWeight330.43
TPSA75.19
logP1.16
QED0.77
SAscore2.92
Similarity0.44
CCCS(=O)(=O)NC1CCC(N(C)c2nc3ncccn3n2)C1
C14H22N6O2S
MolWeight338.44
TPSA92.49
logP0.81
QED0.84
SAscore3.75
Similarity0.43
CCCCS(=O)(=O)N1CCC(c2ncnc3[nH]ccc23)C1=O
C14H18N4O3S
MolWeight322.39
TPSA96.02
logP1.4
QED0.9
SAscore3.52
Similarity0.43
CCCS(=O)(=O)NC1CCC(Nc2ncnc[nH]cc(C)c2C)C1
C16H27N5O2S
MolWeight353.49
TPSA99.77
logP2.21
QED0.73
SAscore4.17
Similarity0.39
CCCS(=O)(=O)NC1CC(c2nnc(-c3cc4cnc3o4)n2C)C1
C15H19N5O3S
MolWeight349.42
TPSA102.91
logP1.64
QED0.72
SAscore4.13
Similarity0.38
CCCS(=O)(=O)NC1CC(C(=O)NCC2N=Cc3ccccc32)C1
C17H23N3O3S
MolWeight349.46
TPSA87.63
logP1.38
QED0.78
SAscore3.39
Similarity0.35
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)323.42
???
Molecular Refractivity (MR)86.315
???
Volume288
???
Density1.123
???
pKa7.975
???
Check Acidbase
???
nHA5
???
nHD2
???
nRot6
???
nRing3
???
MaxRing9
???
nHet8
???
fChar0
???
nRig16
???
Flexibility0.375
???
Stereo Centers0
???
TPSA90.98
???
logS-3.256
???
logP1.254
???
Medicinal Chemistry
QED0.835
???
SAscore2.942
???
SCscore4.265
???
Fsp30.571
???
NPscore-1.274
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.869
???
MDCK Permeability1.7e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB63.206%
???
VD1.161
???
BBB Penetration-
???
Fu58.444%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL0.706
???
T1/20.199
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.405
???
IGC500.104
???
LC50FM3.768
???
LC50DM8.695
???
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 Rule0 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---
???