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CC(=O)N(C)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
CC(=O)N(C)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
Optimized 10
CC(=O)N(C)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnc(=O)n23)c1
C21H16N4O3S
MolWeight404.09
TPSA84.64
logP1.61
QED0.49
SAscore2.82
Similarity0.79
CC(=O)N(C)c1cccc(-c2ccnc3c(-c4cccs4)cnn23)c1
C19H16N4OS
MolWeight348.1
TPSA50.5
logP3.33
QED0.56
SAscore2.54
Similarity0.75
CC(=O)N(C)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1O
C20H16N4O3S
MolWeight392.09
TPSA87.8
logP3.44
QED0.54
SAscore2.82
Similarity0.73
CC(=O)N(C)c1cccc(-c2ccncc(C(=O)c3cccs3)cnn2C)c1
C21H20N4O2S
MolWeight392.13
TPSA68.09
logP3.11
QED0.63
SAscore2.98
Similarity0.68
CC(=O)N(C)c1cccc(-c2ccnc3c(C(=O)CCO)cnn23)c1
C18H18N4O3
MolWeight338.14
TPSA87.8
logP1.53
QED0.72
SAscore2.65
Similarity0.67
CC(=O)N(C)c1cccc(-c2ccnc3c(C(=O)[C@@H]4C=CCC4)cnn23)c1
C21H20N4O2
MolWeight360.16
TPSA67.57
logP2.55
QED0.53
SAscore3.37
Similarity0.66
CC(=O)N(C)c1cccc(C2=CC=Nc3c(C(=O)c4cccs4)cnn3C2)c1
C21H18N4O2S
MolWeight390.12
TPSA67.56
logP3.31
QED0.63
SAscore3.19
Similarity0.65
CC(=O)N(C)c1cccc(-c2cc(C(=O)c3cccs3)cn3ccnc23)c1
C21H17N3O2S
MolWeight375.1
TPSA54.68
logP3.25
QED0.5
SAscore2.63
Similarity0.64
CC(=O)N(C)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnc(N(C)C)c23)c1
C24H22N4O2S
MolWeight430.15
TPSA66.4
logP2.76
QED0.43
SAscore2.84
Similarity0.62
CC(=O)N(C)c1cccc(-c2ccnc3c(C(=O)N4CCCC4)cnn23)c1
C20H21N5O2
MolWeight363.17
TPSA70.81
logP2.3
QED0.72
SAscore2.43
Similarity0.62
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)376.44
???
Molecular Refractivity (MR)105.258
???
Volume323
???
Density1.165
???
pKa5.049
???
Check Acidbase
???
nHA6
???
nHD0
???
nRot4
???
nRing4
???
MaxRing9
???
nHet7
???
fChar0
???
nRig23
???
Flexibility0.174
???
Stereo Centers0
???
TPSA67.57
???
logS-4.274
???
logP3.672
???
Medicinal Chemistry
QED0.51
???
SAscore2.563
???
SCscore4.785
???
Fsp30.1
???
NPscore-2.071
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.792
???
MDCK Permeability2.6e-07
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB83.178%
???
VD2.378
???
BBB Penetration-
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+
???
CYP3A4 inhibitor+
???
CYP3A4 substrate-
???
Excretion
CL0.676
???
T1/20.552
???
Toxicity
hERG Blockers+
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.324
???
IGC501.999
???
LC50FM5.411
???
LC50DM6.834
???
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 Rule2 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor-
???