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PUBCHEM-ZINC05679085

 MMsINC code: MMs03345194
Type: Neutral
Formula: C8H8N2O5S
SMILES:   S(=O)(=O)(NC(=O)c1ccccc1C(O)=O)N
InChI:   InChI=1/C8H8N2O5S/c9-16(14,15)10-7(11)5-3-1-2-4-6(5)8(12)13/h1-4H,(H,10,11)(H,12,13)(H2,9,14,15)

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Potential Energy
Epot(MMFF94)=-21.3805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.227 g/mol  logS: -1.80942  SlogP: -0.6819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063638  Sterimol/B1: 2.54374  Sterimol/B2: 2.79771  Sterimol/B3: 3.55343
  Sterimol/B4: 7.30693  Sterimol/L: 11.8963 
 
 Surface and Volume Properties
  Accessible surface: 404.263  Positive charged surface: 205.774  Negative charged surface: 198.489  Volume: 186.75
  Hydrophobic surface: 152.646  Hydrophilic surface: 251.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03345195
PUBCHEM-ZINC05679085