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Nc1ccc(Sc2ccc(N3C(=O)c4ccc(N)cc4C3=O)cc2)cc1
Nc1ccc(Sc2ccc(N3C(=O)c4ccc(N)cc4C3=O)cc2)cc1
Optimized 10
Nc1ccc(Sc2ccc(N3C(=O)c4ccc(N)cc4C(O)C3=O)cc2)cc1
C21H17N3O3S
MolWeight391.1
TPSA109.65
logP3.09
QED0.47
SAscore2.97
Similarity0.78
Nc1ccc(Sc2ccc(N3C(=O)CCc4ccc(N)cc4C3=O)cc2)cc1
C22H19N3O2S
MolWeight389.12
TPSA89.42
logP3.98
QED0.52
SAscore2.38
Similarity0.77
Nc1ccc(Sc2ccc(N3C(=O)CCC(=O)c4ccc(N)cc43)cc2)cc1
C22H19N3O2S
MolWeight389.12
TPSA89.42
logP4.14
QED0.64
SAscore2.45
Similarity0.73
Nc1ccc2c(c1)C(=O)N(c1ccc(Sc3ccc(N)o3)cc1)C2=O
C18H13N3O3S
MolWeight351.07
TPSA102.56
logP2.94
QED0.55
SAscore2.61
Similarity0.73
Nc1ccc(Sc2ccc(N3Cc4cc(N5C(=O)c6ccc(N)cc6C5=O)ccc4C3=O)cc2)cc1
C28H20N4O3S
MolWeight492.13
TPSA109.73
logP4.98
QED0.31
SAscore2.62
Similarity0.7
Nc1ccc(Sc2ccc(N3OC(=O)c4cc(N)ccc4[CH]C3=O)cc2)cc1
C21H16N3O3S
MolWeight390.09
TPSA98.65
logP2.9
QED0.66
SAscore3.08
Similarity0.69
Nc1ccc(Sc2ccc(N3CC(=O)c4cc(N)ccc4[CH]C3=O)cc2)cc1
C22H18N3O2S
MolWeight388.11
TPSA89.42
logP3.12
QED0.67
SAscore2.85
Similarity0.69
Nc1ccc(Sc2ccc(N3C(=O)c4ccc(N)cc4[C@@H]3C(=O)O)cc2)cc1
C21H17N3O3S
MolWeight391.1
TPSA109.65
logP3.36
QED0.58
SAscore2.97
Similarity0.68
Nc1ccc(Sc2ccc(-n3c(=O)[nH]c4cc(N)ccc4c3=O)cc2)cc1
C20H16N4O2S
MolWeight376.1
TPSA106.9
logP2.77
QED0.48
SAscore2.34
Similarity0.68
Nc1ccc(Sc2ccc(N3C(=O)c4ccc(N)cc4[C@]34CNC(=O)C4)cc2)cc1
C23H20N4O2S
MolWeight416.13
TPSA101.45
logP2.81
QED0.57
SAscore3.79
Similarity0.67
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)361.43
???
Molecular Refractivity (MR)103.414
???
Volume310
???
Density1.166
???
pKa7.176
???
Check Acidbase
???
nHA5
???
nHD2
???
nRot3
???
nRing4
???
MaxRing9
???
nHet6
???
fChar0
???
nRig24
???
Flexibility0.125
???
Stereo Centers0
???
TPSA89.42
???
logS-6.031
???
logP3.803
???
Medicinal Chemistry
QED0.547
???
SAscore2.212
???
SCscore2.873
???
Fsp30.0
???
NPscore-0.939
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule4 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.738
???
MDCK Permeability-2.3e-07
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB93.091%
???
VD2.752
???
BBB Penetration+
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor++
???
CYP3A4 substrate-
???
Excretion
CL0.481
???
T1/20.117
???
Toxicity
hERG Blockers-
???
H-HT+
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD+
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors1.372
???
IGC502.166
???
LC50FM5.155
???
LC50DM6.973
???
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 Rule5 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule5 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--
???