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PUBCHEM-ZINC05157494

 MMsINC code: MMs03213947
Type: Neutral
Formula: C9H8O2S
SMILES:   S(=O)(=O)(C=C=C)c1ccccc1
InChI:   InChI=1/C9H8O2S/c1-2-8-12(10,11)9-6-4-3-5-7-9/h3-8H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.227 g/mol  logS: -1.6755  SlogP: 1.7589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855193  Sterimol/B1: 2.26617  Sterimol/B2: 3.33956  Sterimol/B3: 4.18691
  Sterimol/B4: 4.79153  Sterimol/L: 12.0665 
 
 Surface and Volume Properties
  Accessible surface: 373.636  Positive charged surface: 164.259  Negative charged surface: 209.377  Volume: 168
  Hydrophobic surface: 275.107  Hydrophilic surface: 98.529
 
 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.