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ENAMINE-ZINC02684900

 MMsINC code: MMs01285586
Type: Neutral
Formula: C12H8F7NO6S
SMILES:   S(=O)(=O)(CC(OCC(F)(F)C(F)F)=O)c1ccc(cc1[N+](=O)[O-])C(F)(F)
F
InChI:   InChI=1/C12H8F7NO6S/c13-10(14)11(15,16)5-26-9(21)4-27(24,25)8-2-1-6(12(17,18)19)3-7(8)20(22)23/h1-3,10H,4-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.249 g/mol  logS: -5.01197  SlogP: 3.9822  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.060644  Sterimol/B1: 2.87957  Sterimol/B2: 3.50342  Sterimol/B3: 4.72136
  Sterimol/B4: 5.42431  Sterimol/L: 16.3886 
 
 Surface and Volume Properties
  Accessible surface: 550.944  Positive charged surface: 155.363  Negative charged surface: 395.581  Volume: 273.875
  Hydrophobic surface: 177.52  Hydrophilic surface: 373.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.