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MAYBRIDGE-ZINC00173109

 MMsINC code: MMs02146961
Type: Neutral
Formula: C14H12O3S
SMILES:   S(c1ccccc1C(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C14H12O3S/c1-17-10-6-8-11(9-7-10)18-13-5-3-2-4-12(13)14(15)16/h2-9H,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.313 g/mol  logS: -4.24992  SlogP: 3.5446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752191  Sterimol/B1: 3.00036  Sterimol/B2: 4.26554  Sterimol/B3: 4.55127
  Sterimol/B4: 4.66603  Sterimol/L: 14.9689 
 
 Surface and Volume Properties
  Accessible surface: 467.077  Positive charged surface: 287.815  Negative charged surface: 179.262  Volume: 238.75
  Hydrophobic surface: 348.357  Hydrophilic surface: 118.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02146962
MAYBRIDGE-ZINC00173109