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CHEMBRIDGE-ZINC02678148

 MMsINC code: MMs00713204
Type: Neutral
Formula: C12H10O2S
SMILES:   S(C(=O)c1occc1)c1ccc(cc1)C
InChI:   InChI=1/C12H10O2S/c1-9-4-6-10(7-5-9)15-12(13)11-3-2-8-14-11/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.276 g/mol  logS: -4.78698  SlogP: 3.52052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059132  Sterimol/B1: 3.05304  Sterimol/B2: 3.32549  Sterimol/B3: 4.09349
  Sterimol/B4: 4.11722  Sterimol/L: 14.6928 
 
 Surface and Volume Properties
  Accessible surface: 436.627  Positive charged surface: 209.929  Negative charged surface: 226.697  Volume: 207
  Hydrophobic surface: 364.887  Hydrophilic surface: 71.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.