Table 10.

Calculated Fukui functions for the studied inhibitor molecules in neutral form.

atomsfkfk+
C10.00000.7140
C20.0004−0.0324
C30.00070.0018
C40.00490.0008
C50.0199−0.0001
O60.00000.1395
O70.00000.0599
C80.00110.0001
N90.00300.0000
C100.00300.0000
C110.00120.0001
N120.00050.0006
C13−0.05330.0000
C14−0.05100.0001
S151.01410.0000
O160.00070.0000