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PUBCHEM-ZINC02156452

 MMsINC code: MMs02877545
Type: Ionized
Formula: C7H6O6S2-2
SMILES:   S(=O)(=O)([O-])c1cc(ccc1S(=O)(=O)[O-])C
InChI:   InChI=1/C7H8O6S2/c1-5-2-3-6(14(8,9)10)7(4-5)15(11,12)13/h2-4H,1H3,(H,8,9,10)(H,11,12,13)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.251 g/mol  logS: -2.10198  SlogP: -0.19678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701131  Sterimol/B1: 3.1416  Sterimol/B2: 3.18037  Sterimol/B3: 4.51209
  Sterimol/B4: 4.81734  Sterimol/L: 10.4801 
 
 Surface and Volume Properties
  Accessible surface: 372.945  Positive charged surface: 110.805  Negative charged surface: 262.14  Volume: 175.375
  Hydrophobic surface: 177.614  Hydrophilic surface: 195.331
 
 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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Parent related molecule:


MMs02877544
PUBCHEM-ZINC02156452