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ENAMINE-ZINC03458036

 MMsINC code: MMs01455341
Type: Neutral
Formula: C13H11FN2O4S
SMILES:   S(=O)(=O)(NCc1ccccc1F)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H11FN2O4S/c14-11-6-2-1-5-10(11)9-15-21(19,20)13-8-4-3-7-12(13)16(17)18/h1-8,15H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.305 g/mol  logS: -4.07597  SlogP: 2.4788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109557  Sterimol/B1: 3.14996  Sterimol/B2: 3.38935  Sterimol/B3: 4.89602
  Sterimol/B4: 5.65038  Sterimol/L: 14.131 
 
 Surface and Volume Properties
  Accessible surface: 477.149  Positive charged surface: 207.637  Negative charged surface: 269.512  Volume: 251.875
  Hydrophobic surface: 351.948  Hydrophilic surface: 125.201
 
 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.