3D-QSAR Study of Novel 5-Substituted Benzenesulfonylurea Compounds

Comparative molecular field analysis ( CoMFA) method was applied to the study of the three-dimensional quantitative structure activity relationship (3D-QSAR) on 26 novel 5-substituted benzenesulfonylurea compounds. A reasonable model with predictive ability was obtained from the investigation(R-2 = 0.948, F = 91.364, SE = 0.141). The results show that herbicidal activity is closely related to the steric and electronic properties of the 5-position of the benzene ring. The contour maps based on the analysis of steric and electrostatic CoMFA coefficients can not only explain the relationship between the structures and biological activity, but also lead to insight into the further design of highly active title compounds.