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


IBS-ZINC02303959

 MMsINC code: MMs01828030
Type: Neutral
Formula: C9H9F6N3OS
SMILES:   s1ccnc1NC(=O)NC(CC)(C(F)(F)F)C(F)(F)F
InChI:   InChI=1/C9H9F6N3OS/c1-2-7(8(10,11)12,9(13,14)15)18-5(19)17-6-16-3-4-20-6/h3-4H,2H2,1H3,(H2,16,17,18,19)

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)=48.3519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.245 g/mol  logS: -3.59452  SlogP: 4.3778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143182  Sterimol/B1: 2.42428  Sterimol/B2: 3.10984  Sterimol/B3: 3.65838
  Sterimol/B4: 6.33837  Sterimol/L: 13.3548 
 
 Surface and Volume Properties
  Accessible surface: 438.138  Positive charged surface: 187.651  Negative charged surface: 250.487  Volume: 221.625
  Hydrophobic surface: 198.023  Hydrophilic surface: 240.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.