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N=C(N)NN=C1C=CC(=NNC(N)=S)C=C1
N=C(N)NN=C1C=CC(=NNC(N)=S)C=C1
Optimized 10
N=C(N)NN=C1C=CC(=NNC(=S)N(N)S)C=C1
C8H12N8S2
MolWeight284.06
TPSA127.91
logP-0.19
QED0.07
SAscore4.2
Similarity0.75
N=C(N)NN=C1C=CC(=C2C=CC(=NNC(N)=S)C=C2C2CC2)C=C1
C17H19N7S
MolWeight353.14
TPSA124.67
logP1.56
QED0.23
SAscore3.83
Similarity0.58
N=C(N)NN=C1C=CC(=NNC(N)=S)C=C1C1=CN1
C10H12N8S
MolWeight276.09
TPSA146.61
logP0.47
QED0.13
SAscore4.09
Similarity0.57
N=C(N)NN=C1C=CC2C(Cl)=CC(=NNC(N)=S)C=CC2=C1
C13H14ClN7S
MolWeight335.07
TPSA124.67
logP0.93
QED0.22
SAscore4.56
Similarity0.57
N=C(N)NN=C1C=CC(=NNC(N)=S)C=C1[SH]=C1C=CC=N1
C12H14N8S2
MolWeight334.08
TPSA137.03
logP0.22
QED0.11
SAscore4.66
Similarity0.51
N=C(N)NN=C1C=CC(=NNC(N)=S)C=CC1N=C(N)NC1CC1
C13H20N10S
MolWeight348.16
TPSA175.08
logP-0.34
QED0.14
SAscore4.51
Similarity0.51
N=C(N)NN=C1C=CC(=NNC(N)=S)C=C1Cn1cccn1
C12H15N9S
MolWeight317.12
TPSA142.49
logP0.04
QED0.17
SAscore3.7
Similarity0.49
N=C(N)NN=C1C=CC(=Nc2ccc(NC(=S)NC(N)=S)cc2N)C=C1
C15H17N9S2
MolWeight387.1
TPSA162.72
logP1.12
QED0.1
SAscore3.54
Similarity0.49
N=C(N)NN=C1C=CC(=NNC(N)=S)C=C1N=C(Cl)N=C1C=CC1
C13H14ClN9S
MolWeight363.08
TPSA149.39
logP0.31
QED0.12
SAscore4.44
Similarity0.49
N=C(N)NN=C1C=CC(=NNC(N)=S)C=C1[SH]=C(Cl)C1CC1
C12H16ClN7S2
MolWeight357.06
TPSA124.67
logP0.57
QED0.08
SAscore4.44
Similarity0.49
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)237.29
???
Molecular Refractivity (MR)68.121
???
Volume205
???
Density1.158
???
pKa10.038
???
Check Acidbase
???
nHA4
???
nHD5
???
nRot2
???
nRing1
???
MaxRing6
???
nHet8
???
fChar0
???
nRig10
???
Flexibility0.2
???
Stereo Centers0
???
TPSA124.67
???
logS-2.825
???
logP-0.859
???
Medicinal Chemistry
QED0.14
???
SAscore3.7
???
SCscore2.118
???
Fsp30.0
???
NPscore-0.757
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS1 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.547
???
MDCK Permeability-4.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+
???
F20%+++
???
F30%+++
???
Distribution
PPB32.858%
???
VD1.136
???
BBB Penetration---
???
Fu97.528%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.565
???
T1/20.001
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD++
???
Skin Sensitization++
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.289
???
IGC500.407
???
LC50FM4.793
???
LC50DM8.417
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule2 alert(s)
???
FAF-Drugs4 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???