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IBS-ZINC02267227

 MMsINC code: MMs01819186
Type: Ionized
Formula: C6H5O5S2-
SMILES:   S(S(=O)(=O)[O-])c1cc(O)ccc1O
InChI:   InChI=1/C6H6O5S2/c7-4-1-2-5(8)6(3-4)12-13(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.36734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.233 g/mol  logS: -1.88637  SlogP: 0.6501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563726  Sterimol/B1: 3.1831  Sterimol/B2: 3.37517  Sterimol/B3: 3.49816
  Sterimol/B4: 4.508  Sterimol/L: 11.1926 
 
 Surface and Volume Properties
  Accessible surface: 348.622  Positive charged surface: 115.602  Negative charged surface: 233.02  Volume: 156.625
  Hydrophobic surface: 130.258  Hydrophilic surface: 218.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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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MMs01819185
IBS-ZINC02267227