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ENAMINE-ZINC05126719

 MMsINC code: MMs01590235
Type: Neutral
Formula: C13H9F3N2O5S
SMILES:   S(=O)(=O)(Nc1ccc(F)c(F)c1F)c1cc([N+](=O)[O-])c(OC)cc1
InChI:   InChI=1/C13H9F3N2O5S/c1-23-11-5-2-7(6-10(11)18(19)20)24(21,22)17-9-4-3-8(14)12(15)13(9)16/h2-6,17H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.284 g/mol  logS: -4.77227  SlogP: 2.8215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207276  Sterimol/B1: 3.55379  Sterimol/B2: 4.32477  Sterimol/B3: 5.28103
  Sterimol/B4: 5.8426  Sterimol/L: 12.7428 
 
 Surface and Volume Properties
  Accessible surface: 506.661  Positive charged surface: 226.054  Negative charged surface: 280.607  Volume: 263.875
  Hydrophobic surface: 350.253  Hydrophilic surface: 156.408
 
 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.