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PUBCHEM-ZINC06251929

 MMsINC code: MMs03639331
Type: Neutral
Formula: C8H9NO4S
SMILES:   S(O)(=O)(=O)C\C(=N\O)\c1ccccc1
InChI:   InChI=1/C8H9NO4S/c10-9-8(6-14(11,12)13)7-4-2-1-3-5-7/h1-5,10H,6H2,(H,11,12,13)/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.229 g/mol  logS: -1.52556  SlogP: 0.187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794247  Sterimol/B1: 3.00401  Sterimol/B2: 3.03926  Sterimol/B3: 3.38717
  Sterimol/B4: 5.39076  Sterimol/L: 11.276 
 
 Surface and Volume Properties
  Accessible surface: 379.585  Positive charged surface: 197.19  Negative charged surface: 182.395  Volume: 176.5
  Hydrophobic surface: 203.412  Hydrophilic surface: 176.173
 
 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


MMs03639332
PUBCHEM-ZINC06251929