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


CHEMBLOCK-ZINC01049946

 MMsINC code: MMs00510900
Type: Neutral
Formula: C8H7F6N3OS
SMILES:   s1ccnc1NC(NC(=O)C)(C(F)(F)F)C(F)(F)F
InChI:   InChI=1/C8H7F6N3OS/c1-4(18)16-6(7(9,10)11,8(12,13)14)17-5-15-2-3-19-5/h2-3H,1H3,(H,15,17)(H,16,18)

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)=85.5155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.218 g/mol  logS: -3.05458  SlogP: 3.3518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265739  Sterimol/B1: 2.10428  Sterimol/B2: 3.39651  Sterimol/B3: 3.48663
  Sterimol/B4: 7.5132  Sterimol/L: 10.9605 
 
 Surface and Volume Properties
  Accessible surface: 405.278  Positive charged surface: 164.919  Negative charged surface: 240.359  Volume: 204.5
  Hydrophobic surface: 191.281  Hydrophilic surface: 213.997
 
 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.