METHANESULFONIC ACID 6-(2-METHYL-PROPANE-1-SULFONYL)-PYRIDIN-2-YL ESTER

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key FVNMINQJTGPNFQ-UHFFFAOYSA-N
Smiles CC(C)CS(=O)(=O)c1cccc(OS(=O)(=O)C)n1
InChI
InChI=1S/C10H15NO5S2/c1-8(2)7-18(14,15)10-6-4-5-9(11-10)16-17(3,12)13/h4-6,8H,7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H15NO5S2
Molecular Weight 293.36
AlogP 2.03
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 107.16
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 18.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 150-900 - - -
Enzyme
- 150-900 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- 900 - - -
Musca domestica
- 150 - - -
Nephotettix cincticeps
- 5.7 - - -

Cross References

Resources Reference
ChEMBL CHEMBL352608
PubChem 13748734
ZINC ZINC27886783
CONTENTS