| 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 | HNJOKQPEJIWTRF-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C4H2ClNO2S |
| Molecular Weight | 163.58 |
| AlogP | 1.08 |
| Hydrogen Bond Acceptor | 3.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 1.0 |
| Polar Surface Area | 78.42 |
| Molecular species | ACID |
| Aromatic Rings | 1.0 |
| Heavy Atoms | 9.0 |
Pharmacology
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Oxidoreductase
|
- | - | - | - | -2-18 |
Agaricus bisporus
Oryctolagus cuniculus
Cross References
| Resources | Reference |
|---|---|
| ChEMBL | CHEMBL2228305 |
| PubChem | 1481389 |
| SureChEMBL | SCHEMBL293931 |
CONTENTS
