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PUBCHEM-ZINC01995245

 MMsINC code: MMs02838491
Type: Ionized
Formula: C10H6O6S2-2
SMILES:   S(=O)(=O)([O-])c1c2c(cc(S(=O)(=O)[O-])cc2)ccc1
InChI:   InChI=1/C10H8O6S2/c11-17(12,13)8-4-5-9-7(6-8)2-1-3-10(9)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.284 g/mol  logS: -3.50594  SlogP: 0.648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356513  Sterimol/B1: 2.43101  Sterimol/B2: 3.04756  Sterimol/B3: 3.21342
  Sterimol/B4: 6.39954  Sterimol/L: 12.4742 
 
 Surface and Volume Properties
  Accessible surface: 411.135  Positive charged surface: 105.408  Negative charged surface: 297.632  Volume: 206.375
  Hydrophobic surface: 191.553  Hydrophilic surface: 219.582
 
 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:


MMs02838490
PUBCHEM-ZINC01995245