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


NIH-ZINC04035694

 MMsINC code: MMs02527895
Type: Neutral
Formula: C14H10F3N5OS
SMILES:   S(CC(=O)Nc1ccccc1C(F)(F)F)c1nc(N)c(cn1)C#N
InChI:   InChI=1/C14H10F3N5OS/c15-14(16,17)9-3-1-2-4-10(9)21-11(23)7-24-13-20-6-8(5-18)12(19)22-13/h1-4,6H,7H2,(H,21,23)(H2,19,20,22)

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)=61.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.328 g/mol  logS: -5.34693  SlogP: 2.99158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119615  Sterimol/B1: 2.40565  Sterimol/B2: 3.11783  Sterimol/B3: 3.40495
  Sterimol/B4: 5.42921  Sterimol/L: 18.0984 
 
 Surface and Volume Properties
  Accessible surface: 557.417  Positive charged surface: 271.259  Negative charged surface: 286.158  Volume: 281.5
  Hydrophobic surface: 228.895  Hydrophilic surface: 328.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.