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PUBCHEM-ZINC03600603

 MMsINC code: MMs03018767
Type: Neutral
Formula: C12H10O6S2
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)

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Potential Energy
Epot(MMFF94)=34.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.338 g/mol  logS: -3.9114  SlogP: 0.7156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912297  Sterimol/B1: 3.11849  Sterimol/B2: 3.54693  Sterimol/B3: 3.93377
  Sterimol/B4: 5.28451  Sterimol/L: 13.5714 
 
 Surface and Volume Properties
  Accessible surface: 449.698  Positive charged surface: 207.093  Negative charged surface: 239.589  Volume: 238.125
  Hydrophobic surface: 271.764  Hydrophilic surface: 177.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs03018768
PUBCHEM-ZINC03600603