SULFOMETURON METHYL

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Synonyms
Molecule Category Free-form
UNII JLY5D60J1A
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 ZDXMLEQEMNLCQG-UHFFFAOYSA-N
Smiles COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(C)cc(C)n2
InChI
InChI=1S/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H16N4O5S
Molecular Weight 364.38
AlogP 1.26
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 25.0

Cross References

Resources Reference
ChEMBL CHEMBL513261
FDA SRS JLY5D60J1A
PDB 1SM
PubChem 52997
SureChEMBL SCHEMBL54998
ZINC ZINC00900605
CONTENTS