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NCID-ZINC01759879

 MMsINC code: MMs02366717
Type: Neutral
Formula: C7H7NO5S
SMILES:   S(Oc1ccc([N+](=O)[O-])cc1)(=O)(=O)C
InChI:   InChI=1/C7H7NO5S/c1-14(11,12)13-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4023 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: 0.0659936  Sterimol/B1: 2.50512  Sterimol/B2: 2.68874  Sterimol/B3: 3.31589
  Sterimol/B4: 4.97332  Sterimol/L: 11.825 
 
 Surface and Volume Properties
  Accessible surface: 364.851  Positive charged surface: 136.427  Negative charged surface: 228.424  Volume: 163.125
  Hydrophobic surface: 200.982  Hydrophilic surface: 163.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.