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PUBCHEM-ZINC06358856

 MMsINC code: MMs03685293
Type: Neutral
Formula: C12H16F3N2O2S+
SMILES:   S(=O)(=O)(NC(=[N+](CC)CC)C(F)(F)F)c1ccccc1
InChI:   InChI=1/C12H15F3N2O2S/c1-3-17(4-2)11(12(13,14)15)16-20(18,19)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.332 g/mol  logS: -3.51186  SlogP: 2.3979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.413504  Sterimol/B1: 2.43916  Sterimol/B2: 2.85987  Sterimol/B3: 5.72462
  Sterimol/B4: 6.27792  Sterimol/L: 10.9015 
 
 Surface and Volume Properties
  Accessible surface: 436.429  Positive charged surface: 237.688  Negative charged surface: 198.741  Volume: 255.625
  Hydrophobic surface: 250.744  Hydrophilic surface: 185.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.