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 XDVPIXRSRDWIDC-UHFFFAOYSA-N
Smiles COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(C)nn3ccccc23)n1
InChI
InChI=1S/C15H16N6O5S/c1-9-13(10-6-4-5-7-21(10)19-9)27(23,24)20-15(22)18-14-16-11(25-2)8-12(17-14)26-3/h4-8H,1-3H3,(H2,16,17,18,20,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H16N6O5S
Molecular Weight 392.39
AlogP 1.4
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 145.19
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 27.0
Assay Description Organism Bioactivity Reference
Herbicidal activity against Rotala indica assessed as killing at 1 g/ha by pot test Rotala indica 88.0 %
Herbicidal activity against Lindernia procumbens assessed as killing at 1 g/ha by pot test Lindernia procumbens 76.0 %
Herbicidal activity against Sagittaria pygmaea assessed as killing at 1 g/ha by pot test Sagittaria pygmaea 88.0 %
Herbicidal activity against Schoenoplectiella juncoides assessed as killing at 1 g/ha by pot test Schoenoplectiella juncoides 76.0 %
Herbicidal activity against Cyperus difformis assessed as killing at 1 g/ha by pot test Cyperus difformis 88.0 %
Herbicidal activity against Echinochloa oryzicola assessed as killing at 1 g/ha by pot test Echinochloa oryzicola 88.0 %
Herbicidal activity against Rotala indica assessed as killing at 10 g/ha by pot test Rotala indica 88.0 %
Herbicidal activity against Lindernia procumbens assessed as killing at 10 g/ha by pot test Lindernia procumbens 88.0 %
Herbicidal activity against Sagittaria pygmaea assessed as killing at 10 g/ha by pot test Sagittaria pygmaea 88.0 %
Herbicidal activity against Schoenoplectiella juncoides assessed as killing at 10 g/ha by pot test Schoenoplectiella juncoides 100.0 %
Herbicidal activity against Cyperus difformis assessed as killing at 10 g/ha by pot test Cyperus difformis 88.0 %
Herbicidal activity against Echinochloa oryzicola assessed as killing at 10 g/ha by pot test Echinochloa oryzicola 88.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2287863
PubChem 14422327