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PUBCHEM-ZINC05371710

 MMsINC code: MMs03250072
Type: Neutral
Formula: C13H16O4S2
SMILES:   S(=O)(=O)(\C=C\C)c1cc(ccc1S(=O)(=O)\C=C\C)C
InChI:   InChI=1/C13H16O4S2/c1-4-8-18(14,15)12-7-6-11(3)10-13(12)19(16,17)9-5-2/h4-10H,1-3H3/b8-4+,9-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.399 g/mol  logS: -2.70004  SlogP: 2.60962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119175  Sterimol/B1: 2.44949  Sterimol/B2: 2.58438  Sterimol/B3: 5.01774
  Sterimol/B4: 7.71744  Sterimol/L: 12.6328 
 
 Surface and Volume Properties
  Accessible surface: 479.843  Positive charged surface: 247.75  Negative charged surface: 232.093  Volume: 261.125
  Hydrophobic surface: 366.889  Hydrophilic surface: 112.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.