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ACROSORGANICS-ZINC00162011

 MMsINC code: MMs00005988
Type: Neutral
Formula: C8H6O2S
SMILES:   S1(=O)(=O)C=Cc2c1cccc2
InChI:   InChI=1/C8H6O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.2 g/mol  logS: -1.92054  SlogP: 1.4446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438084  Sterimol/B1: 3.06475  Sterimol/B2: 3.06839  Sterimol/B3: 3.26568
  Sterimol/B4: 4.63515  Sterimol/L: 9.77456 
 
 Surface and Volume Properties
  Accessible surface: 322.417  Positive charged surface: 135.218  Negative charged surface: 187.199  Volume: 142.75
  Hydrophobic surface: 244.268  Hydrophilic surface: 78.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.