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PUBCHEM-ZINC03172309

 MMsINC code: MMs03004902
Type: Ionized
Formula: C8H8O6S2-2
SMILES:   S(=O)(=O)([O-])c1cc(S(=O)(=O)[O-])c(cc1C)C
InChI:   InChI=1/C8H10O6S2/c1-5-3-6(2)8(16(12,13)14)4-7(5)15(9,10)11/h3-4H,1-2H3,(H,9,10,11)(H,12,13,14)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.278 g/mol  logS: -1.949  SlogP: 0.11164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668993  Sterimol/B1: 2.54322  Sterimol/B2: 3.10243  Sterimol/B3: 3.11845
  Sterimol/B4: 6.36116  Sterimol/L: 10.5684 
 
 Surface and Volume Properties
  Accessible surface: 392.512  Positive charged surface: 116.528  Negative charged surface: 275.984  Volume: 194.125
  Hydrophobic surface: 185.173  Hydrophilic surface: 207.339
 
 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:


MMs03004901
PUBCHEM-ZINC03172309