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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 namesZinc IdsMWcLogPcLogSHBAHBDPSADLnRotb
3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dioneZINC04899565349.41.5−3.36494.24.44
1-[(3S)-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]ethanoneZINC49171024310.42.3−2.46175.05.23
  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