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PUBCHEM-ZINC05589455

 MMsINC code: MMs03315373
Type: Neutral
Formula: C13H10FN3O2S
SMILES:   S=C(Nc1ccccc1[N+](=O)[O-])Nc1ccc(F)cc1
InChI:   InChI=1/C13H10FN3O2S/c14-9-5-7-10(8-6-9)15-13(20)16-11-3-1-2-4-12(11)17(18)19/h1-8H,(H2,15,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.306 g/mol  logS: -5.5539  SlogP: 3.5428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704048  Sterimol/B1: 2.49658  Sterimol/B2: 2.52666  Sterimol/B3: 4.30724
  Sterimol/B4: 6.3924  Sterimol/L: 14.5762 
 
 Surface and Volume Properties
  Accessible surface: 478.978  Positive charged surface: 213.508  Negative charged surface: 265.469  Volume: 244.125
  Hydrophobic surface: 336.274  Hydrophilic surface: 142.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.