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


CHEMDIV-ZINC00060996

 MMsINC code: MMs00830247
Type: Neutral
Formula: C11H12F4N2OS
SMILES:   s1cccc1C(=O)CC1(NCCN1)C(F)(F)C(F)F
InChI:   InChI=1/C11H12F4N2OS/c12-9(13)11(14,15)10(16-3-4-17-10)6-7(18)8-2-1-5-19-8/h1-2,5,9,16-17H,3-4,6H2

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)=76.5447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.288 g/mol  logS: -2.34851  SlogP: 2.9502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126421  Sterimol/B1: 3.06168  Sterimol/B2: 3.93597  Sterimol/B3: 4.35345
  Sterimol/B4: 4.73788  Sterimol/L: 12.4924 
 
 Surface and Volume Properties
  Accessible surface: 444.977  Positive charged surface: 213.516  Negative charged surface: 231.461  Volume: 230.375
  Hydrophobic surface: 298.381  Hydrophilic surface: 146.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.