MONOSULFURON 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 VGBNSONMEGTIDX-UHFFFAOYSA-N
Smiles COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nccc(C)n2
InChI
InChI=1S/C14H14N4O5S/c1-9-7-8-15-13(16-9)17-14(20)18-24(21,22)11-6-4-3-5-10(11)12(19)23-2/h3-8H,1-2H3,(H2,15,16,17,18,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H14N4O5S
Molecular Weight 350.35
AlogP 0.98
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 135.72
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 24.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Arabidopsis thaliana
- - - 260-8530 85-98

Cross References

Resources Reference
ChEMBL CHEMBL1229998
PubChem 10545784
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