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PUBCHEM-ZINC02526425

 MMsINC code: MMs02893724
Type: Neutral
Formula: C7H8O2S2
SMILES:   S(S(=O)(=O)C)c1ccccc1
InChI:   InChI=1/C7H8O2S2/c1-11(8,9)10-7-5-3-2-4-6-7/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.271 g/mol  logS: -2.62937  SlogP: 1.7383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958376  Sterimol/B1: 2.50443  Sterimol/B2: 3.08092  Sterimol/B3: 4.14054
  Sterimol/B4: 4.68072  Sterimol/L: 10.592 
 
 Surface and Volume Properties
  Accessible surface: 348.446  Positive charged surface: 152.215  Negative charged surface: 196.231  Volume: 160.125
  Hydrophobic surface: 244.816  Hydrophilic surface: 103.63
 
 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.