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CC(=O)Nc1nc2c(s1)C(=O)NCCC2
CC(=O)Nc1nc2c(s1)C(=O)NCCC2
Optimized 10
CC(=O)Nc1nc2c(s1)C(=O)NC(=O)NCCC2
C10H12N4O3S
MolWeight268.06
TPSA100.19
logP0.45
QED0.69
SAscore3.18
Similarity0.77
CC(=O)Nc1nc2c(s1)C(=O)NCCCC(C)(C)C2
C13H19N3O2S
MolWeight281.12
TPSA71.09
logP1.7
QED0.83
SAscore3.14
Similarity0.68
CC(=O)Nc1nc2c(s1)C(=O)NCCCN2
C9H12N4O2S
MolWeight240.07
TPSA83.12
logP0.95
QED0.67
SAscore2.95
Similarity0.67
CC(=O)Nc1nc2c(s1)C(=O)NCCCN(C(C)=O)CCC2
C14H20N4O3S
MolWeight324.13
TPSA91.4
logP0.78
QED0.81
SAscore2.95
Similarity0.66
CC(=O)Nc1ncc(C(=O)Nc2nc3c(s2)C(=O)NCCC3)s1
C13H13N5O3S2
MolWeight351.05
TPSA113.08
logP1.12
QED0.78
SAscore2.73
Similarity0.65
CC(=O)Nc1nc2c(s1)C(=O)NC1(CCC2)CCC1
C13H17N3O2S
MolWeight279.1
TPSA71.09
logP1.67
QED0.83
SAscore3.22
Similarity0.61
CC(=O)Nc1nc2c(s1)C(=O)NCCCC1=C2CCC1
C14H17N3O2S
MolWeight291.1
TPSA71.09
logP2.05
QED0.84
SAscore3.45
Similarity0.6
CC(=O)Nc1nc2c(s1)C(=O)NCCC21CCC1
C12H15N3O2S
MolWeight265.09
TPSA71.09
logP1.49
QED0.81
SAscore3.43
Similarity0.59
CC(=O)Nc1nc2c(s1)C(=O)NCCCc1nc(C(C)(C)C)sc1C2
C17H22N4O2S2
MolWeight378.12
TPSA83.98
logP2.51
QED0.8
SAscore3.55
Similarity0.59
CC(=O)Nc1nc2c(s1)C(=O)NCC(=O)N(CCO)CCC2
C13H18N4O4S
MolWeight326.1
TPSA111.63
logP0.16
QED0.7
SAscore3.15
Similarity0.58
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)225.27
???
Molecular Refractivity (MR)57.072
???
Volume190
???
Density1.186
???
pKa7.349
???
Check Acidbase
???
nHA4
???
nHD2
???
nRot1
???
nRing2
???
MaxRing10
???
nHet6
???
fChar0
???
nRig13
???
Flexibility0.077
???
Stereo Centers0
???
TPSA71.09
???
logS-2.503
???
logP0.777
???
Medicinal Chemistry
QED0.741
???
SAscore2.573
???
SCscore2.916
???
Fsp30.444
???
NPscore-1.461
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.829
???
MDCK Permeability-1.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB47.554%
???
VD0.857
???
BBB Penetration++
???
Fu55.867%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.024
???
T1/20.145
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.483
???
IGC50-0.683
???
LC50FM3.255
???
LC50DM9.77
???
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 Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???