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PUBCHEM-ZINC02061771

 MMsINC code: MMs02867909
Type: Neutral
Formula: C7H7NO5S
SMILES:   S(Oc1ccccc1[N+](=O)[O-])(=O)(=O)C
InChI:   InChI=1/C7H7NO5S/c1-14(11,12)13-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.201 g/mol  logS: -2.44858  SlogP: 0.9332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767338  Sterimol/B1: 2.7555  Sterimol/B2: 3.08649  Sterimol/B3: 3.80786
  Sterimol/B4: 5.43875  Sterimol/L: 9.76537 
 
 Surface and Volume Properties
  Accessible surface: 356.488  Positive charged surface: 137.174  Negative charged surface: 219.314  Volume: 162.625
  Hydrophobic surface: 215.804  Hydrophilic surface: 140.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.