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PUBCHEM-ZINC03600603

 MMsINC code: MMs03018768
Type: Ionized
Formula: C12H8O6S2-2
SMILES:   S(=O)(=O)([O-])c1c(cccc1S(=O)(=O)[O-])-c1ccccc1
InChI:   InChI=1/C12H10O6S2/c13-19(14,15)11-8-4-7-10(12(11)20(16,17)18)9-5-2-1-3-6-9/h1-8H,(H,13,14,15)(H,16,17,18)/p-2

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Potential Energy
Epot(MMFF94)=77.7666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.322 g/mol  logS: -4.05444  SlogP: 1.1618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117936  Sterimol/B1: 3.20357  Sterimol/B2: 3.7817  Sterimol/B3: 4.27557
  Sterimol/B4: 5.17259  Sterimol/L: 13.2724 
 
 Surface and Volume Properties
  Accessible surface: 448.981  Positive charged surface: 162.748  Negative charged surface: 284.713  Volume: 237.25
  Hydrophobic surface: 271.975  Hydrophilic surface: 177.006
 
 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:


MMs03018767
PUBCHEM-ZINC03600603