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


PUBCHEM-ZINC03118613

 MMsINC code: MMs02996126
Type: Neutral
Formula: C16H9F5N2OS
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1c(F)c(F)c(F)c(F)c1F
InChI:   InChI=1/C16H9F5N2OS/c17-10-9(11(18)13(20)14(21)12(10)19)15(24)23-16-7(5-22)6-3-1-2-4-8(6)25-16/h1-4H2,(H,23,24)

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)=58.0257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.317 g/mol  logS: -6.23452  SlogP: 4.44632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616699  Sterimol/B1: 3.52234  Sterimol/B2: 4.2471  Sterimol/B3: 4.55275
  Sterimol/B4: 4.97339  Sterimol/L: 16.4325 
 
 Surface and Volume Properties
  Accessible surface: 538.361  Positive charged surface: 256.363  Negative charged surface: 281.998  Volume: 284
  Hydrophobic surface: 440.283  Hydrophilic surface: 98.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.