. 2021 Jun 1;6(23):14748–14764. doi: 10.1021/acsomega.0c05984

Table 2. Structure and Physicochemical Properties of the Drugs Selected as the Best Match of the Pharmacophore Screening^a.

XLOGP3: Octanol–Water Partition Coefficient Atomistic method, optimal range between −0.7 and +5.0. TPSA: Topological polar surface area, optimal range between 20 and 130 Å². Ali LogS: Water solubility, implemented by the optimal range between.¹⁰⁴ Fraction Csp3: Saturation, the fraction of carbons in the sp³ hybridization not less than 0.25. Flexibility: Rotatable bonds, no more than 9 rotatable bonds.

Table 2. Structure and Physicochemical Properties of the Drugs Selected as the Best Match of the Pharmacophore Screeninga.

Table 2. Structure and Physicochemical Properties of the Drugs Selected as the Best Match of the Pharmacophore Screening^a.