Table 3 Name, definition, category and class of molecular descriptors

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