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Table 8 Computed molecular surface properties (ESP) and (ALIE) of compound

From: Pyridyl thiosemicarbazide: synthesis, crystal structure, DFT/B3LYP, molecular docking studies and its biological investigations

V s,min − 41.62 \(\sigma_{ + }^{2}\) 116.01 \(\overline{I}\) S, min 159.79
V s,max 48.98 \(\sigma_{ - }^{2}\) 106.73 \(\overline{I}\) S, max 374.80
\(\overline{V}\) S 1.10 \(\sigma_{tot}^{2}\) 222.74 \(\overline{I}\) 252.47
\(\overline{V}_{s}^{ + }\) 15.03 ν 0.25 \(\overline{I}\) S, ave 39.74
\(\overline{V}_{s}^{ - }\) − 15.96 Π 15.37   
  1. Units: Vs,min, Vs,max, \(\overline{V}\)S, \(\overline{V}_{s}^{ + }\), \(\overline{V}_{s}^{ - }\), Π, \(\overline{I}\)S, min, \(\overline{I}\)S, max, \(\overline{I}\)S and \(\overline{I}\)S, ave are in kcal/mol; \(\sigma_{ + }^{2}\), \(\sigma_{ - }^{2}\), \(\sigma_{tot}^{2}\) are in (kcal/mol)2; ν is unitless