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ENAMINE-ZINC03429196

 MMsINC code: MMs01436447
Type: Neutral
Formula: C19H19F3N2O3S
SMILES:   S(=O)(=O)(NCCC(=O)N1CCc2c(C1)cccc2)c1ccccc1C(F)(F)F
InChI:   InChI=1/C19H19F3N2O3S/c20-19(21,22)16-7-3-4-8-17(16)28(26,27)23-11-9-18(25)24-12-10-14-5-1-2-6-15(14)13-24/h1-8,23H,9-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.432 g/mol  logS: -4.17968  SlogP: 3.53657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613599  Sterimol/B1: 3.83758  Sterimol/B2: 3.9984  Sterimol/B3: 4.39353
  Sterimol/B4: 4.9379  Sterimol/L: 17.8289 
 
 Surface and Volume Properties
  Accessible surface: 615.953  Positive charged surface: 322.643  Negative charged surface: 293.31  Volume: 344.375
  Hydrophobic surface: 445.609  Hydrophilic surface: 170.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.