Research Article

2D-QSAR Study of Indolylpyrimidines Derivative as Antibacterial against Pseudomonas aeruginosa and Staphylococcus aureus: A Comparative Approach

Table 2

Description of descriptors used in QSAR study.

Descriptor nameDescription

mol_MW Molecular weight of the molecule.
dipoleComputed dipole moment of the molecule.
EA (eV) PM3 calculated electron affinity.
donorHB Estimated number of hydrogen bonds that would be donated by the solute to water molecules in an aqueous solution. Values are averages taken over a number of configurations, so they can be noninteger.
PSA Van der Waals surface area of polar nitrogen and oxygen atoms.
SASATotal solvent accessible surface area (SASA) in square angstroms using a probe with a 1.4 Å radius.
PISA π (carbon and attached hydrogen) component of the SASA.
WPSA Weakly polar component of the SASA (halogens, P and S).
FISA Hydrophilic component of the SASA (SASA on N, O, and H on heteroatoms).
FOSA Hydrophobic component of the SASA (saturated carbon and attached hydrogen).