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ENAMINE-ZINC02649001

 MMsINC code: MMs01274081
Type: Neutral
Formula: C16H15F3N2OS
SMILES:   S\1\C(=C/c2cc(ccc2)C(F)(F)F)\C(=O)N/C/1=N\C1CCCC1
InChI:   InChI=1/C16H15F3N2OS/c17-16(18,19)11-5-3-4-10(8-11)9-13-14(22)21-15(23-13)20-12-6-1-2-7-12/h3-5,8-9,12H,1-2,6-7H2,(H,20,21,22)/b13-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4541 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: 0.0473562  Sterimol/B1: 2.50036  Sterimol/B2: 2.52593  Sterimol/B3: 4.32292
  Sterimol/B4: 7.73602  Sterimol/L: 16.1842 
 
 Surface and Volume Properties
  Accessible surface: 552.109  Positive charged surface: 287.04  Negative charged surface: 265.069  Volume: 287.875
  Hydrophobic surface: 341.048  Hydrophilic surface: 211.061
 
 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.