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IBS-ZINC00497322

 MMsINC code: MMs01740201
Type: Neutral
Formula: C11H8O3S2
SMILES:   s1c(ccc1CC(O)=O)C(=O)c1sccc1
InChI:   InChI=1/C11H8O3S2/c12-10(13)6-7-3-4-9(16-7)11(14)8-2-1-5-15-8/h1-5H,6H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.314 g/mol  logS: -3.25482  SlogP: 2.66767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376328  Sterimol/B1: 2.99826  Sterimol/B2: 3.22799  Sterimol/B3: 3.53551
  Sterimol/B4: 5.49973  Sterimol/L: 14.0021 
 
 Surface and Volume Properties
  Accessible surface: 431.889  Positive charged surface: 202.446  Negative charged surface: 229.443  Volume: 210.625
  Hydrophobic surface: 296.943  Hydrophilic surface: 134.946
 
 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


MMs01740202
IBS-ZINC00497322