Beni-Suef University Journal of Basic and Applied Sciences

Table 15 Lipinski’s rule of the lead compounds in the dataset

From: Computational modelling studies of some 1,3-thiazine derivatives as anti-influenza inhibitors targeting H1N1 neuraminidase via 2D-QSAR, 3D-QSAR, molecular docking, and ADMET predictions

S. No.	MW (g/mol)	Log P (log mol/L)	nHA	nHD	TPSA	nLV
4	348.11	2.003	6	0	77.320	0
7	363.09	2.067	8	0	111.230	0
14	391.12	2.637	8	0	111.230	0
15	393.10	1.575	9	0	120.46	0
Oseltamivir	330.15	− 1.317	10	9		0
Rule	≤ 500	≤ 5	≤ 10	≤ 5		≤ 1

Key: Molecular weight (MW), n-octanol/water distribution coefficient (Log P), number of hydrogens bond acceptors (nHA), number of hydrogen bond donors (nHD), number of Lipinski violations (nLV)

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