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


CHEMBRIDGE-ZINC00270630

 MMsINC code: MMs00599179
Type: Neutral
Formula: C11H15F3NPS
SMILES:   S=P(Nc1cc(ccc1)C(F)(F)F)(CC)CC
InChI:   InChI=1/C11H15F3NPS/c1-3-16(17,4-2)15-10-7-5-6-9(8-10)11(12,13)14/h5-8H,3-4H2,1-2H3,(H,15,17)

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)=68.6435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.282 g/mol  logS: -3.58766  SlogP: 4.8631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127321  Sterimol/B1: 3.10135  Sterimol/B2: 4.03224  Sterimol/B3: 4.69943
  Sterimol/B4: 4.71609  Sterimol/L: 13.9049 
 
 Surface and Volume Properties
  Accessible surface: 457.528  Positive charged surface: 202.518  Negative charged surface: 255.01  Volume: 241.875
  Hydrophobic surface: 249.164  Hydrophilic surface: 208.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.