logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC06252220

 MMsINC code: MMs03639597
Type: Neutral
Formula: C13H14F3NO2S
SMILES:   S1CC(=O)N(CC(F)(F)F)C1COCc1ccccc1
InChI:   InChI=1/C13H14F3NO2S/c14-13(15,16)9-17-11(18)8-20-12(17)7-19-6-10-4-2-1-3-5-10/h1-5,12H,6-9H2/t12-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=63.1204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.32 g/mol  logS: -3.6721  SlogP: 3.3533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166262  Sterimol/B1: 3.18948  Sterimol/B2: 3.51519  Sterimol/B3: 4.85152
  Sterimol/B4: 5.2387  Sterimol/L: 13.9719 
 
 Surface and Volume Properties
  Accessible surface: 495.136  Positive charged surface: 252.069  Negative charged surface: 243.067  Volume: 255.25
  Hydrophobic surface: 319.938  Hydrophilic surface: 175.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.