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