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PUBCHEM-ZINC06485213

 MMsINC code: MMs03761357
Type: Neutral
Formula: C14H14O4S4
SMILES:   S(=O)(=O)(C)c1ccccc1SSc1ccccc1S(=O)(=O)C
InChI:   InChI=1/C14H14O4S4/c1-21(15,16)13-9-5-3-7-11(13)19-20-12-8-4-6-10-14(12)22(2,17)18/h3-10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.526 g/mol  logS: -5.61532  SlogP: 3.293  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.193137  Sterimol/B1: 2.11468  Sterimol/B2: 3.69265  Sterimol/B3: 5.04488
  Sterimol/B4: 6.54099  Sterimol/L: 13.9685 
 
 Surface and Volume Properties
  Accessible surface: 537.949  Positive charged surface: 229.6  Negative charged surface: 308.35  Volume: 300
  Hydrophobic surface: 418.883  Hydrophilic surface: 119.066
 
 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.