Table 1. Calculated, experimental binding free energy changes (kcal/mol), inhibition constants (K _i, nM), and pesticide-likeness values of compounds with nanomolar inhibition activity.

Precursor hit compound including pharmacophores in the framework and our numbering of the carbon atoms of benzothiazol fragment. The numbers 4–7 denote the sites substituted in this study.

^aCompounds are named as “series number-site number plus substitution group number” a: −F, b: −Cl, c: −Br, d: −NO₂, e: −CH₃, f: −CF₃, g: −OCH₃, h: −OH, i: −NH₂, j: −COOH.

^bSubstitution number and group.

^cCH is “series 1” and N is “series 2”.

^d∆∆G = ∆G(substituent) – ∆G(original).

^eBinding free energy changes are in kcal/mol.

^fInhibition constants are in nM.

^gMW, molecular weight.

^hClogP: calculated octanol-water partition coefficient.

ⁱHBA: number of H-bond acceptors.

^jHBD: number of H-bond donors.

^kROB: number of rotatable bonds.

^lARB: number of aromatic bonds.