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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
  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)