[2-(BENZOTHIAZOL-2-YLSULFANYLMETHYL)PHENYL]METHOXYIMINOACETIC ACID METHYL 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 ZQPSIBHSYMCHKS-CAPFRKAQSA-N
Smiles CO\N=C(\C(=O)OC)/c1ccccc1CSc2nc3ccccc3s2
InChI
InChI=1S/C18H16N2O3S2/c1-22-17(21)16(20-23-2)13-8-4-3-7-12(13)11-24-18-19-14-9-5-6-10-15(14)25-18/h3-10H,11H2,1-2H3/b20-16+

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H16N2O3S2
Molecular Weight 372.46
AlogP 4.43
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 7.0
Polar Surface Area 114.32
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 25.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Botrytis
- - - - 52
Colletotrichum gossypii
- - - - 75
Dothiorella gregaria
- - - - 84
Fusarium graminearum
- - - - 81
Fusarium oxysporum
- - - - 74
Rhizoctonia solani
- - - - 82

Cross References

Resources Reference
ChEMBL CHEMBL2251346
PubChem 16127030
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