Study on supramolecular complexing ability vis-à-vis estimation of pKa of substituted sulfonamides: dominating role of Balaban index (J).
The supramolecular complexing ability vis-à-vis pKa estimation of a large series of 43 sulfonamides was made using a series of molecular descriptors including topological indices. The set of topological indices chosen also contains Balaban (J) and a variety of Balaban type indices: J, Jz, Jm, Jv, Jc, and Jp. The results have shown that the most discriminating Balaban index (J) in multi-parametric regression analysis combined with indicator parameters yields excellent models and also establishes the superiority of the J index over other Balaban type indices. The statistics is improved when one of the indicator parameters is replaced by molar volume (MV). The results are discussed critically using a variety of statistics.
Balaban
Alexandru T
AT
Texas A&M University at Galveston, 5007 Avenue U, Galveston, TX 77551, USA.
Khadikar
Padmakar V
PV
Supuran
Claudiu T
CT
Thakur
Abhilash
A
Thakur
Mamta
M
D046911:Macromolecular Substances / Q000737:chemistry; D015233:Models, Statistical; D021281:Quantitative Structure-Activity Relationship; D013449:Sulfonamides / Q000737:chemistry*
D046911:Macromolecular Substances; D013449:Sulfonamides