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O=C(O)CNC(=O)CNC(=O)CNC(=O)CS
O=C(O)CNC(=O)CNC(=O)CNC(=O)CS
Optimized 10
O=C(O)CNC(=O)CNC(=O)CNC(=O)C1SC=C(CS)S1
C11H15N3O5S3
MolWeight365.02
TPSA124.6
logP-0.7
QED0.35
SAscore3.74
Similarity0.62
O=C(O)CNC(=O)CNC(=O)CNC(=O)C(CS)C1NC=CS1
C12H18N4O5S2
MolWeight362.07
TPSA136.63
logP-1.11
QED0.26
SAscore3.94
Similarity0.59
O=C(O)CNC(=O)CNC(=O)CNC(=O)CSC1(NC(=O)CS)C=CSC1
C14H20N4O6S3
MolWeight436.05
TPSA153.7
logP-1.61
QED0.16
SAscore3.88
Similarity0.59
O=C(O)CNC(=O)CNC(=O)CNC(=O)CSC=C1C=CC(Cl)=C1
C14H16ClN3O5S
MolWeight373.05
TPSA124.6
logP-0.33
QED0.44
SAscore3.01
Similarity0.56
C=C(F)c1cc(CS)ccc1C(=O)NCC(=O)NCC(=O)NCC(=O)O
C16H18FN3O5S
MolWeight383.1
TPSA124.6
logP0.46
QED0.39
SAscore2.69
Similarity0.53
O=C(O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CSC1=C(F)SC1
C13H17FN4O6S2
MolWeight408.06
TPSA153.7
logP-1.21
QED0.27
SAscore2.91
Similarity0.53
O=C(O)CNC(=O)CNC(=O)CNC(=O)CCC1CSc2ccccc21
C17H21N3O5S
MolWeight379.12
TPSA124.6
logP0.04
QED0.48
SAscore2.93
Similarity0.51
CCC(C)=c1sccc1=CC(=O)NCC(=O)NCC(=O)NCC(=O)O
C16H21N3O5S
MolWeight367.12
TPSA124.6
logP-0.73
QED0.45
SAscore3.16
Similarity0.51
O=C(O)CNC(=O)CNC(=O)CNC(=O)c1ncsc1-c1cccs1
C14H14N4O5S2
MolWeight382.04
TPSA137.49
logP-0.27
QED0.5
SAscore2.57
Similarity0.47
O=C(O)CNC(=O)CNC(=O)CSC1(CS)C=CCC1
C12H18N2O4S2
MolWeight318.07
TPSA95.5
logP-0.27
QED0.37
SAscore3.77
Similarity0.47
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)263.27
???
Molecular Refractivity (MR)60.518
???
Volume221
???
Density1.191
???
pKa8.056
???
Check Acidacid
???
nHA5
???
nHD5
???
nRot7
???
nRing0
???
MaxRing0
???
nHet9
???
fChar0
???
nRig4
???
Flexibility1.75
???
Stereo Centers0
???
TPSA124.6
???
logS-2.087
???
logP-2.651
???
Medicinal Chemistry
QED0.321
???
SAscore2.245
???
SCscore2.232
???
Fsp30.5
???
NPscore-0.432
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.319
???
MDCK Permeability-4.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB22.786%
???
VD0.337
???
BBB Penetration---
???
Fu79.159%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.283
???
T1/20.006
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity+
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors0.082
???
IGC50-0.137
???
LC50FM3.641
???
LC50DM6.77
???
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 Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???