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 name
Description
mol_MW
Molecular weight of the molecule.
dipole
Computed 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.
SASA
Total 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).