Table 3.

Name, definition, category and class of molecular descriptors

Name	Definition	Category	Class
nS	Number of sulfur atoms	Atom count descriptor	2D
GATS5s	Geary autocorrelation—lag 5/weighted by I state	Autocorrelation descriptor	2D
VR1_Dze	Randic-like eigenvector-based index from Barysz matrix/weighted by Sanderson electronegativities	Barysz matrix descriptor	2D
ETA_dBetaP	A measure of relative unsaturation content relative to molecular size	Extended topochemical atom descriptor	2D
L3i	3rd component size directional WHIM index/weighted by relative first ionization potential	PaDEL WHIM descriptor	3D