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PUBCHEM-ZINC02170564

 MMsINC code: MMs02879884
Type: Neutral
Formula: C14H14O6S2
SMILES:   S(Oc1ccccc1)(=O)(=O)CCS(Oc1ccccc1)(=O)=O
InChI:   InChI=1/C14H14O6S2/c15-21(16,19-13-7-3-1-4-8-13)11-12-22(17,18)20-14-9-5-2-6-10-14/h1-10H,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.392 g/mol  logS: -3.72616  SlogP: 1.804  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164441  Sterimol/B1: 2.43982  Sterimol/B2: 3.36027  Sterimol/B3: 4.87033
  Sterimol/B4: 6.68764  Sterimol/L: 13.4596 
 
 Surface and Volume Properties
  Accessible surface: 539.793  Positive charged surface: 238.919  Negative charged surface: 300.874  Volume: 279.125
  Hydrophobic surface: 393.654  Hydrophilic surface: 146.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.