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CN(C)CCSCc1cc(N)cc2c(=O)[nH]c(N)nc12
CN(C)CCSCc1cc(N)cc2c(=O)[nH]c(N)nc12
Optimized 10
CC(C)CSCc1cc(N)cc2c(=O)[nH]c(N)nc12
C13H18N4OS
MolWeight278.12
TPSA97.79
logP2.09
QED0.74
SAscore2.84
Similarity0.7
CN(C)CCSCc1cc(N)cc2c(=O)cc(N)c(Cl)nc12
C15H19ClN4OS
MolWeight338.1
TPSA85.24
logP2.17
QED0.64
SAscore3.02
Similarity0.67
CN(C)CCSCc1ccccc2nc(N)[nH]c(=O)c2cc(N)c1
C17H23N5OS
MolWeight345.16
TPSA101.03
logP1.52
QED0.72
SAscore2.93
Similarity0.63
CN(C)CCSCc1cc(N)cc2c(=O)[nH]c(=O)n(C)c12
C14H20N4O2S
MolWeight308.13
TPSA84.12
logP0.47
QED0.62
SAscore2.83
Similarity0.62
Cc1cc2c(s1)-c1cc(N)cc(CSCCN(C)C)c-2nc(N)[nH]c1=O
C18H23N5OS2
MolWeight389.13
TPSA101.03
logP2.77
QED0.58
SAscore3.86
Similarity0.59
CN(C)CCSCc1cc(N)cc2c1C(F)=CN=C(N)NC2=O
C15H20FN5OS
MolWeight337.14
TPSA96.74
logP1.07
QED0.56
SAscore3.4
Similarity0.53
CN(C)CCSCc1cc(N)cc2c(=O)n(C)c(=O)c3c(N)n[nH]c3c12
C17H22N6O2S
MolWeight374.15
TPSA123.03
logP0.42
QED0.44
SAscore3.12
Similarity0.52
CN(C)CCSCc1cc(N)cc2c1C=C(Cl)C=C(N)NC2=O
C16H21ClN4OS
MolWeight352.11
TPSA84.38
logP1.95
QED0.56
SAscore3.42
Similarity0.51
CC1=CSc2c(CSCCN(C)C)cc(N)cc2C(=O)N1
C15H21N3OS2
MolWeight323.11
TPSA58.36
logP2.69
QED0.64
SAscore3.26
Similarity0.51
CN(C)CCSCc1cc(N)ccc(=O)[nH]c(N)nc1Cn1cc(N)c(=O)[nH]1
C17H26N8O2S
MolWeight406.19
TPSA164.84
logP-0.57
QED0.4
SAscore3.88
Similarity0.5
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)293.4
???
Molecular Refractivity (MR)85.904
???
Volume264
???
Density1.111
???
pKa9.232
???
Check Acidbase
???
nHA6
???
nHD3
???
nRot5
???
nRing2
???
MaxRing10
???
nHet7
???
fChar0
???
nRig12
???
Flexibility0.417
???
Stereo Centers0
???
TPSA101.03
???
logS-3.227
???
logP0.882
???
Medicinal Chemistry
QED0.559
???
SAscore2.861
???
SCscore4.375
???
Fsp30.385
???
NPscore-0.981
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.276
???
MDCK Permeability-8.0e-06
???
Pgp-inhibitor---
???
Pgp-substrate--
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB63.020%
???
VD1.909
???
BBB Penetration-
???
Fu59.404%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL0.636
???
T1/20.005
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.562
???
IGC500.385
???
LC50FM4.258
???
LC50DM8.848
???
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 Rule3 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???