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CS(=O)(=O)NCCOS(=O)(=O)CC(N)=O
CS(=O)(=O)NCCOS(=O)(=O)CC(N)=O
Optimized 10
CS(=O)(=O)NCCOS(=O)(=O)C[C@@H]1CCOC1=O
C8H15NO7S2
MolWeight301.34
TPSA115.84
logP-1.55
QED0.34
SAscore3.56
Similarity0.51
CS(=O)(=O)NCCOS(=O)(=O)Cc1cccs1
C8H13NO5S3
MolWeight299.39
TPSA89.54
logP0.14
QED0.57
SAscore2.77
Similarity0.5
CS(=O)(=O)NCCOS(=O)(=O)C[C@H](N)Cc1ccco1
C10H18N2O6S2
MolWeight326.4
TPSA128.7
logP-0.95
QED0.44
SAscore3.42
Similarity0.46
CS(=O)(=O)NCCOS(=O)(=O)Cc1cccc(Cl)c1
C10H14ClNO5S2
MolWeight327.81
TPSA89.54
logP0.74
QED0.59
SAscore2.41
Similarity0.46
CS(=O)(=O)NCCOS(=O)(=O)NCC1=C(N)C=CC1
C9H17N3O5S2
MolWeight311.39
TPSA127.59
logP-1.44
QED0.47
SAscore3.58
Similarity0.44
CS(=O)(=O)NCCOS(=O)(=O)c1cc[n+]([O-])cc1
C8H12N2O6S2
MolWeight296.33
TPSA116.48
logP-1.43
QED0.3
SAscore2.96
Similarity0.41
CS(=O)(=O)NCCOS(=O)(=O)NC(C1CC1)C1CC1
C10H20N2O5S2
MolWeight312.41
TPSA101.57
logP-0.42
QED0.56
SAscore3.02
Similarity0.4
CS(=O)(=O)NCCCOC(=O)C1CCCS1(=O)=O
C9H17NO6S2
MolWeight299.37
TPSA106.61
logP-0.95
QED0.5
SAscore3.44
Similarity0.37
CS(=O)(=O)NCCOC(=O)C[SH]1CCOCC1
C9H19NO5S2
MolWeight285.39
TPSA81.7
logP-0.89
QED0.38
SAscore3.96
Similarity0.35
CS(=O)(=O)NCCSC(=O)NC1(C(N)=O)CCC1
C9H17N3O4S2
MolWeight295.39
TPSA118.36
logP-0.61
QED0.56
SAscore3.04
Similarity0.33
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)260.29
???
Molecular Refractivity (MR)51.78
???
Volume202
???
Density1.289
???
pKa7.976
???
Check Acidbase
???
nHA6
???
nHD2
???
nRot7
???
nRing0
???
MaxRing0
???
nHet10
???
fChar0
???
nRig5
???
Flexibility1.4
???
Stereo Centers0
???
TPSA132.63
???
logS-2.25
???
logP-2.633
???
Medicinal Chemistry
QED0.38
???
SAscore2.883
???
SCscore2.531
???
Fsp30.8
???
NPscore-1.181
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.271
???
MDCK Permeability-4.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA---
???
F20%+++
???
F30%+++
???
Distribution
PPB23.417%
???
VD0.982
???
BBB Penetration--
???
Fu89.053%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.404
???
T1/20.008
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD--
???
Skin Sensitization+
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.287
???
IGC50-0.251
???
LC50FM3.438
???
LC50DM8.172
???
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 Rule2 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule3 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???