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PUBCHEM-ZINC02187290

 MMsINC code: MMs02883290
Type: Ionized
Formula: C9H2O9S-4
SMILES:   S(=O)(=O)([O-])c1cc(cc(C(=O)[O-])c1C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C9H6O9S/c10-7(11)3-1-4(8(12)13)6(9(14)15)5(2-3)19(16,17)18/h1-2H,(H,10,11)(H,12,13)(H,14,15)(H,16,17,18)/p-4

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Potential Energy
Epot(MMFF94)=116.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.172 g/mol  logS: -2.19602  SlogP: -4.3188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076216  Sterimol/B1: 2.86714  Sterimol/B2: 3.118  Sterimol/B3: 4.42185
  Sterimol/B4: 6.14466  Sterimol/L: 10.8254 
 
 Surface and Volume Properties
  Accessible surface: 400.698  Positive charged surface: 63.4844  Negative charged surface: 337.214  Volume: 193.125
  Hydrophobic surface: 63.2004  Hydrophilic surface: 337.4976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 9  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: 0
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Parent related molecule:


MMs02883289
PUBCHEM-ZINC02187290