BackBack |Pangu Molecule Optimizer
NS(=O)(=O)c1ccc(Nc2cc(OC3CCCCC3)nc3ncnn23)cc1
NS(=O)(=O)c1ccc(Nc2cc(OC3CCCCC3)nc3ncnn23)cc1
Optimized 10
N=c1c(Nc2ccc(S(N)(=O)=O)cc2)cc(OC2CCCCC2)nc2ncnn12
C18H21N7O3S
MolWeight415.14
TPSA148.35
logP2.07
QED0.57
SAscore2.89
Similarity0.83
NS(=O)(=O)c1ccc(Nc2cc(OC3CCCCC3)nc3nccn23)cc1
C18H21N5O3S
MolWeight387.14
TPSA111.61
logP3.18
QED0.7
SAscore2.69
Similarity0.77
NS(=O)(=O)c1ccc(Nc2cc(OC3CCCCC3)nc3ncnn23)o1
C15H18N6O4S
MolWeight378.11
TPSA137.64
logP2.28
QED0.69
SAscore3.19
Similarity0.72
NS(=O)(=O)c1ccc(Nc2cc(OC3CCCCC3)c3cncnn23)cc1
C18H21N5O3S
MolWeight387.14
TPSA111.61
logP2.74
QED0.7
SAscore2.72
Similarity0.71
Cc1cccn2ncnc2nc(OC2CCCCC2)cc1Nc1ccc(S(N)(=O)=O)cc1
C22H26N6O3S
MolWeight454.18
TPSA124.5
logP4.16
QED0.6
SAscore3.11
Similarity0.7
NS(=O)(=O)c1ccc(Nc2cc(C3CC3)nc3ncnn23)cc1
C14H14N6O2S
MolWeight330.09
TPSA115.27
logP1.36
QED0.75
SAscore2.52
Similarity0.68
CS(=O)(=O)c1ccc(Nc2cc(OCC3CCCC3)nc3ncnn23)cc1
C18H21N5O3S
MolWeight387.14
TPSA98.48
logP2.71
QED0.69
SAscore2.62
Similarity0.68
NS(=O)(=O)c1ccc(Nc2c(OC3CCCCC3)nc3cncnn23)cc1
C17H20N6O3S
MolWeight388.13
TPSA124.5
logP2.31
QED0.69
SAscore2.73
Similarity0.68
NS(=O)(=O)c1ccc(NC2=CC(OC3CCCCC3)=N2)cc1
C15H19N3O3S
MolWeight321.11
TPSA93.78
logP2.83
QED0.89
SAscore2.65
Similarity0.61
NS(=O)(=O)c1ccc(Nc2c#cccncnc(OC3CCCCC3)c2)cc1
C20H22N4O3S
MolWeight398.14
TPSA107.2
logP2.79
QED0.8
SAscore3.74
Similarity0.61
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)388.45
???
Molecular Refractivity (MR)99.381
???
Volume329
???
Density1.181
???
pKa6.896
???
Check Acidbase
???
nHA8
???
nHD2
???
nRot5
???
nRing4
???
MaxRing9
???
nHet10
???
fChar0
???
nRig24
???
Flexibility0.208
???
Stereo Centers0
???
TPSA124.5
???
logS-3.636
???
logP2.227
???
Medicinal Chemistry
QED0.686
???
SAscore2.654
???
SCscore4.085
???
Fsp30.353
???
NPscore-1.697
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule5 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.871
???
MDCK Permeability-1.7e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB97.306%
???
VD1.714
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL0.539
???
T1/20.047
???
Toxicity
hERG Blockers+
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.703
???
IGC501.354
???
LC50FM5.06
???
LC50DM7.199
???
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 Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???