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ENAMINE-ZINC05121378

 MMsINC code: MMs01589980
Type: Neutral
Formula: C13H11FN2O5S
SMILES:   S(=O)(=O)(Nc1ccc(F)cc1)c1cc([N+](=O)[O-])c(OC)cc1
InChI:   InChI=1/C13H11FN2O5S/c1-21-13-7-6-11(8-12(13)16(17)18)22(19,20)15-10-4-2-9(14)3-5-10/h2-8,15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.304 g/mol  logS: -4.18231  SlogP: 2.5433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166428  Sterimol/B1: 2.46469  Sterimol/B2: 3.70797  Sterimol/B3: 4.37364
  Sterimol/B4: 7.55305  Sterimol/L: 12.6255 
 
 Surface and Volume Properties
  Accessible surface: 495.262  Positive charged surface: 247.365  Negative charged surface: 247.897  Volume: 258.125
  Hydrophobic surface: 331.373  Hydrophilic surface: 163.889
 
 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.