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PUBCHEM-ZINC04462513

 MMsINC code: MMs03122709
Type: Neutral
Formula: C16H13FN2O5S
SMILES:   s1c2CCCc2cc1C(OCC(=O)Nc1cc([N+](=O)[O-])c(F)cc1)=O
InChI:   InChI=1/C16H13FN2O5S/c17-11-5-4-10(7-12(11)19(22)23)18-15(20)8-24-16(21)14-6-9-2-1-3-13(9)25-14/h4-7H,1-3,8H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.353 g/mol  logS: -5.22851  SlogP: 3.07954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157725  Sterimol/B1: 2.097  Sterimol/B2: 3.34638  Sterimol/B3: 3.88343
  Sterimol/B4: 5.44017  Sterimol/L: 20.2115 
 
 Surface and Volume Properties
  Accessible surface: 587.862  Positive charged surface: 312.093  Negative charged surface: 275.769  Volume: 298.625
  Hydrophobic surface: 423.336  Hydrophilic surface: 164.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.