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


ENAMINE-ZINC06651983

 MMsINC code: MMs01692588
Type: Ionized
Formula: C15H20F3N2O2S+
SMILES:   s1cccc1C([NH+]1CCOCC1)CN\C(=C/C(=O)C(F)(F)F)\C
InChI:   InChI=1/C15H19F3N2O2S/c1-11(9-14(21)15(16,17)18)19-10-12(13-3-2-8-23-13)20-4-6-22-7-5-20/h2-3,8-9,12,19H,4-7,10H2,1H3/p+1/b11-9+/t12-/m1/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)=101.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.397 g/mol  logS: -3.0901  SlogP: 1.8445  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160739  Sterimol/B1: 2.49804  Sterimol/B2: 2.97574  Sterimol/B3: 5.03441
  Sterimol/B4: 7.30537  Sterimol/L: 15.6415 
 
 Surface and Volume Properties
  Accessible surface: 560.592  Positive charged surface: 299.498  Negative charged surface: 261.095  Volume: 309.625
  Hydrophobic surface: 386.315  Hydrophilic surface: 174.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01692585
ENAMINE-ZINC06651983