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PUBCHEM-ZINC01530533

 MMsINC code: MMs02813355
Type: Ionized
Formula: C6H4O7S-2
SMILES:   S(=O)(=O)([O-])C1=CC(OC1CC(=O)[O-])=O
InChI:   InChI=1/C6H6O7S/c7-5(8)1-3-4(14(10,11)12)2-6(9)13-3/h2-3H,1H2,(H,7,8)(H,10,11,12)/p-2/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=-5.18043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.157 g/mol  logS: -0.9492  SlogP: -2.5191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170837  Sterimol/B1: 3.00213  Sterimol/B2: 3.28443  Sterimol/B3: 4.01177
  Sterimol/B4: 5.31564  Sterimol/L: 10.4668 
 
 Surface and Volume Properties
  Accessible surface: 345.5  Positive charged surface: 102.432  Negative charged surface: 243.068  Volume: 149.625
  Hydrophobic surface: 72.7668  Hydrophilic surface: 272.7332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 5  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02813354
PUBCHEM-ZINC01530533