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ENAMINE-ZINC04877485

 MMsINC code: MMs01561441
Type: Neutral
Formula: C14H16F3NOS
SMILES:   S(C(C(=O)Nc1ccc(F)c(F)c1F)C)C1CCCC1
InChI:   InChI=1/C14H16F3NOS/c1-8(20-9-4-2-3-5-9)14(19)18-11-7-6-10(15)12(16)13(11)17/h6-9H,2-5H2,1H3,(H,18,19)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.348 g/mol  logS: -4.74692  SlogP: 4.1067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054  Sterimol/B1: 2.26782  Sterimol/B2: 2.49475  Sterimol/B3: 4.78854
  Sterimol/B4: 5.89418  Sterimol/L: 16.5388 
 
 Surface and Volume Properties
  Accessible surface: 512.539  Positive charged surface: 289.547  Negative charged surface: 222.992  Volume: 263.25
  Hydrophobic surface: 436.351  Hydrophilic surface: 76.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.