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Table 5 Molecular properties of the lead candidates obtained from OSIRIS property explorer

From: Prospects of Indole derivatives as methyl transfer inhibitors: antimicrobial resistance managers

Ligand names

Zinc Ids

MW

cLogP

cLogS

HBA

HBD

PSA

DL

nRotb

3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione

ZINC04899565

349.4

1.5

−3.3

6

4

94.2

4.4

4

1-[(3S)-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]ethanone

ZINC49171024

310.4

2.3

−2.4

6

1

75.0

5.2

3

  1. MW: Molecular Weight; LogP: Logarithm of compound’s partition coefficient between n-octanol and water; LogS: Logarithm of a compound’s solubility measured in mol/liter; HBA: Number of hydrogen bond acceptors; HBD: Number of hydrogen bond donors; PSA: Topological Polar Surface Area; DL: Druglikeness score; nRotb: Number of rotatable bonds