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NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
Optimized 10
NS(=O)(=O)c1ccc(Nc2nc(OC3CCCCCC3)c3nc[nH]c3n2)cc1
C18H22N6O3S
MolWeight402.15
TPSA135.88
logP3.04
QED0.56
SAscore2.66
Similarity0.78
Nc1c(Nc2ccc(S(N)(=O)=O)cc2)nc(OCC2CCCCC2)c2nc[nH]c12
C19H24N6O3S
MolWeight416.16
TPSA149.01
logP2.59
QED0.48
SAscore2.8
Similarity0.74
NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3c2C2CC2)cc1
C22H27N5O3S
MolWeight441.18
TPSA122.99
logP3.71
QED0.51
SAscore2.83
Similarity0.7
NS(=O)(=O)c1ccc(Oc2nc(NCC3CCCCC3)c3nc[nH]c3n2)cc1
C18H22N6O3S
MolWeight402.15
TPSA135.88
logP3.28
QED0.58
SAscore2.69
Similarity0.64
Nc1ncc(OCC2CCCCC2)nc1Nc1ccc(S(N)(=O)=O)cc1
C17H23N5O3S
MolWeight377.15
TPSA133.22
logP2.45
QED0.7
SAscore2.47
Similarity0.63
NS(=O)(=O)c1ccc(Nc2cc(O)[nH]cncc(OCC3CCCCC3)n2)cc1
C19H25N5O4S
MolWeight419.16
TPSA143.22
logP2.81
QED0.56
SAscore3.15
Similarity0.61
NS(=O)(=O)c1ccc(NC2=NC(OCC3CCCCC3)=CN=CN2)cc1
C17H23N5O3S
MolWeight377.15
TPSA118.17
logP2.24
QED0.73
SAscore3.05
Similarity0.59
N=C1C(Nc2ccc(S(N)(=O)=O)cc2)=NC(OCC2CCCCC2)=C2CN1C=N2
C19H24N6O3S
MolWeight416.16
TPSA133.23
logP2.56
QED0.68
SAscore4.42
Similarity0.56
NS(=O)(=O)c1ccc(Nc2nncc(OCC3CC3)n2)cc1
C13H15N5O3S
MolWeight321.09
TPSA120.09
logP1.38
QED0.82
SAscore2.45
Similarity0.54
NS(=O)(=O)c1ccc(NCC2CCCCC2)cc1
C13H20N2O2S
MolWeight268.12
TPSA72.19
logP2.74
QED0.88
SAscore1.86
Similarity0.52
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)402.48
???
Molecular Refractivity (MR)104.852
???
Volume345
???
Density1.167
???
pKa6.719
???
Check Acidbase
???
nHA7
???
nHD3
???
nRot6
???
nRing4
???
MaxRing9
???
nHet10
???
fChar0
???
nRig24
???
Flexibility0.25
???
Stereo Centers0
???
TPSA135.88
???
logS-4.091
???
logP2.703
???
Medicinal Chemistry
QED0.576
???
SAscore2.645
???
SCscore4.621
???
Fsp30.389
???
NPscore-1.199
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule4 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.679
???
MDCK Permeability1.1e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB93.684%
???
VD3.036
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+
???
CYP3A4 inhibitor+
???
CYP3A4 substrate--
???
Excretion
CL0.668
???
T1/20.021
???
Toxicity
hERG Blockers+
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.933
???
IGC501.988
???
LC50FM5.167
???
LC50DM6.961
???
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 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???