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


IFLAB-ZINC04078460

 MMsINC code: MMs02013751
Type: Neutral
Formula: C13H13F3N2OS
SMILES:   S(Cc1cc(ccc1)C(F)(F)F)C1=NCCN1C(=O)C
InChI:   InChI=1/C13H13F3N2OS/c1-9(19)18-6-5-17-12(18)20-8-10-3-2-4-11(7-10)13(14,15)16/h2-4,7H,5-6,8H2,1H3

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)=48.3179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.32 g/mol  logS: -4.16769  SlogP: 3.7346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101758  Sterimol/B1: 2.23878  Sterimol/B2: 3.99829  Sterimol/B3: 4.40415
  Sterimol/B4: 6.38735  Sterimol/L: 14.7214 
 
 Surface and Volume Properties
  Accessible surface: 506.097  Positive charged surface: 271.876  Negative charged surface: 234.222  Volume: 252.75
  Hydrophobic surface: 324.211  Hydrophilic surface: 181.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.