BioMed Research International / 2022 / Article / Tab 1 / Research Article
Pyridine-N-Oxide Alkaloids from Allium stipitatum and Their Synthetic Disulfide Analogs as Potential Drug Candidates against Mycobacterium tuberculosis : A Molecular Docking, QSBAR, and ADMET Prediction Approach Table 1 Description of molecular descriptors adopted for the study.
Sr. no. Group Molecular descriptor Description Summary statistics (range) 1 Constitutional Mol wt Molecular weight 123.1–585.6 2 nhyd Count of hydrogen atoms 5–43 3 nhev Count of heavy atoms 8–40 4 noxy Count of oxygen atoms 0–13 5 nring Number of rings 0–5 6 nnitro Count of nitrogen atoms 0–7 7 nrot Number of rotatable bonds 1–11 8 ndonr Number of hydrogen bond donors 0–13 9 naccr Number of hydrogen bond acceptors 2–17 10 ndb Number of double bonds 0–3 11 Topology W Weiner index 67–6255 12 Pol Polarity number 5–76 13 ISIZ Total information index on molecular size 53.3–529.1 14 TIAC Total information index on atomic composition 21.43–138 15 Getov Geometric topological index by Narumi 1.54–4.09 16 Kappa phi Kier molecular flexibility index 1.40–11.95 17 Molecular property Log value based on the Crippen method (-)8.42–(+)7.13 18 TPSA Topological polarity surface area 0–336.4 19 UI Unsaturation index 0–4.86 20 Hy Hydrophilic index (-)4.51–(-)1.99