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PUBCHEM-ZINC06070687

 MMsINC code: MMs03523532
Type: Ionized
Formula: C14H12O6S4-2
SMILES:   S(=O)(=O)([O-])c1cc(ccc1SSc1ccc(cc1S(=O)(=O)[O-])C)C
InChI:   InChI=1/C14H14O6S4/c1-9-3-5-11(13(7-9)23(15,16)17)21-22-12-6-4-10(2)8-14(12)24(18,19)20/h3-8H,1-2H3,(H,15,16,17)(H,18,19,20)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.508 g/mol  logS: -6.52496  SlogP: 2.91104  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.182494  Sterimol/B1: 2.34216  Sterimol/B2: 3.62025  Sterimol/B3: 6.27178
  Sterimol/B4: 7.00686  Sterimol/L: 13.9243 
 
 Surface and Volume Properties
  Accessible surface: 577.539  Positive charged surface: 201.315  Negative charged surface: 376.224  Volume: 311.125
  Hydrophobic surface: 371.253  Hydrophilic surface: 206.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 6  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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MMs03523531
PUBCHEM-ZINC06070687