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PUBCHEM-ZINC05933352

 MMsINC code: MMs03451249
Type: Neutral
Formula: C12H12N2O5S2
SMILES:   S(=O)(=O)(c1ccc(N)cc1S(O)(=O)=O)c1ccc(N)cc1
InChI:   InChI=1/C12H12N2O5S2/c13-8-1-4-10(5-2-8)20(15,16)11-6-3-9(14)7-12(11)21(17,18)19/h1-7H,13-14H2,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=81.7093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.369 g/mol  logS: -2.84126  SlogP: 0.3648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174173  Sterimol/B1: 2.46936  Sterimol/B2: 2.7248  Sterimol/B3: 5.3721
  Sterimol/B4: 6.85103  Sterimol/L: 13.4289 
 
 Surface and Volume Properties
  Accessible surface: 469.282  Positive charged surface: 252.62  Negative charged surface: 216.662  Volume: 253.625
  Hydrophobic surface: 217.387  Hydrophilic surface: 251.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03451250
PUBCHEM-ZINC05933352