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IBS-ZINC02267227

 MMsINC code: MMs01819185
Type: Neutral
Formula: C6H6O5S2
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.241 g/mol  logS: -1.81485  SlogP: 0.427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441754  Sterimol/B1: 2.77606  Sterimol/B2: 3.0723  Sterimol/B3: 3.72616
  Sterimol/B4: 5.32712  Sterimol/L: 10.8069 
 
 Surface and Volume Properties
  Accessible surface: 361.141  Positive charged surface: 163.406  Negative charged surface: 197.734  Volume: 159.25
  Hydrophobic surface: 109.89  Hydrophilic surface: 251.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs01819186
IBS-ZINC02267227