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ACROSORGANICS-ZINC01680376

 MMsINC code: MMs00010718
Type: Ionized
Formula: C7H4O6S-2
SMILES:   S(=O)(=O)([O-])c1cc(C(=O)[O-])c(O)cc1
InChI:   InChI=1/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)/p-2

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Potential Energy
Epot(MMFF94)=22.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.169 g/mol  logS: -1.37437  SlogP: -1.3402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341208  Sterimol/B1: 2.55181  Sterimol/B2: 3.00758  Sterimol/B3: 3.22329
  Sterimol/B4: 5.8452  Sterimol/L: 10.7167 
 
 Surface and Volume Properties
  Accessible surface: 345.941  Positive charged surface: 97.4901  Negative charged surface: 248.451  Volume: 151.25
  Hydrophobic surface: 115.822  Hydrophilic surface: 230.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 5  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:


MMs00010717
ACROSORGANICS-ZINC01680376