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PUBCHEM-ZINC06070687

 MMsINC code: MMs03523531
Type: Neutral
Formula: C14H14O6S4
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.524 g/mol  logS: -6.38192  SlogP: 2.46484  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.194066  Sterimol/B1: 2.24241  Sterimol/B2: 2.80803  Sterimol/B3: 6.52255
  Sterimol/B4: 6.57289  Sterimol/L: 12.7201 
 
 Surface and Volume Properties
  Accessible surface: 577.161  Positive charged surface: 247.437  Negative charged surface: 329.724  Volume: 312
  Hydrophobic surface: 361.153  Hydrophilic surface: 216.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs03523532
PUBCHEM-ZINC06070687