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ENAMINE-ZINC02639895

 MMsINC code: MMs01268406
Type: Neutral
Formula: C16H15F3N2OS
SMILES:   S\1\C(=C/c2ccccc2C(F)(F)F)\C(=O)N/C/1=N\C1CCCC1
InChI:   InChI=1/C16H15F3N2OS/c17-16(18,19)12-8-4-1-5-10(12)9-13-14(22)21-15(23-13)20-11-6-2-3-7-11/h1,4-5,8-9,11H,2-3,6-7H2,(H,20,21,22)/b13-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.369 g/mol  logS: -5.1979  SlogP: 4.5194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490258  Sterimol/B1: 2.68739  Sterimol/B2: 2.79895  Sterimol/B3: 3.99275
  Sterimol/B4: 7.98294  Sterimol/L: 15.7056 
 
 Surface and Volume Properties
  Accessible surface: 547.365  Positive charged surface: 289.308  Negative charged surface: 258.056  Volume: 287.625
  Hydrophobic surface: 346.057  Hydrophilic surface: 201.308
 
 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.