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NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1
NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1
Optimized 10
NS(=O)(=O)c1nccc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)n1
C24H19N7O2S
MolWeight469.13
TPSA136.64
logP3.06
QED0.36
SAscore2.65
Similarity0.74
NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)c2-3)c1
C22H17N5O2S
MolWeight415.11
TPSA110.86
logP3.2
QED0.44
SAscore2.65
Similarity0.68
NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3cccccc(-c4ccccn4)cc(-c4ccccc4)c3n2)c1
C34H27N7O2S
MolWeight597.19
TPSA136.64
logP5.4
QED0.22
SAscore3.17
Similarity0.64
NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)cc(-c3ccccc3)cc2=O)c1
C23H19N5O3S
MolWeight445.12
TPSA127.93
logP2.72
QED0.47
SAscore2.62
Similarity0.63
NS(=O)(=O)C=CN=CCc1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1
C24H22N6O2S
MolWeight458.15
TPSA123.22
logP3.63
QED0.39
SAscore3.1
Similarity0.62
CN1C=C(c2ccccc2)C=C(NCc2ccccn2)N=C1c1cncc(S(N)(=O)=O)c1
C23H22N6O2S
MolWeight446.15
TPSA113.57
logP2.4
QED0.6
SAscore3.12
Similarity0.61
NS(=O)(=O)c1cncc(-c2nc3cc(-c4ccccc4)c2n3Cc2ccccn2)c1
C22H17N5O2S
MolWeight415.11
TPSA103.76
logP2.53
QED0.47
SAscore3.33
Similarity0.6
NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccn4)c2-3)c1
C21H16N6O2S
MolWeight416.11
TPSA123.75
logP2.77
QED0.44
SAscore2.82
Similarity0.58
NS(=O)(=O)c1cnc2cccccc(NCc3ccccn3)ncc2c1
C18H17N5O2S
MolWeight367.11
TPSA110.86
logP1.74
QED0.73
SAscore2.68
Similarity0.54
NS(=O)(=O)c1cncc(-c2c(F)cccc2NCc2ccccn2)c1
C17H15FN4O2S
MolWeight358.09
TPSA97.97
logP1.72
QED0.73
SAscore2.38
Similarity0.53
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)468.54
???
Molecular Refractivity (MR)131.142
???
Volume396
???
Density1.183
???
pKa5.522
???
Check Acidbase
???
nHA7
???
nHD2
???
nRot6
???
nRing5
???
MaxRing10
???
nHet9
???
fChar0
???
nRig31
???
Flexibility0.194
???
Stereo Centers0
???
TPSA123.75
???
logS-5.322
???
logP4.013
???
Medicinal Chemistry
QED0.386
???
SAscore2.519
???
SCscore4.889
???
Fsp30.04
???
NPscore-1.52
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.498
???
MDCK Permeability4.8e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB96.331%
???
VD2.321
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate---
???
CYP2C9 inhibitor++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+++
???
Excretion
CL1.008
???
T1/20.021
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.398
???
IGC502.346
???
LC50FM5.995
???
LC50DM6.012
???
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 Rule2 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--
???