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


CHEMBRIDGE-ZINC00258894

 MMsINC code: MMs00598610
Type: Neutral
Formula: C16H13FN2OS
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1cc(F)ccc1
InChI:   InChI=1/C16H13FN2OS/c17-11-5-3-4-10(8-11)15(20)19-16-13(9-18)12-6-1-2-7-14(12)21-16/h3-5,8H,1-2,6-7H2,(H,19,20)

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)=60.9469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.357 g/mol  logS: -5.0546  SlogP: 3.88992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133951  Sterimol/B1: 2.84883  Sterimol/B2: 2.92831  Sterimol/B3: 2.97406
  Sterimol/B4: 6.67672  Sterimol/L: 16.1439 
 
 Surface and Volume Properties
  Accessible surface: 512.3  Positive charged surface: 285.494  Negative charged surface: 226.806  Volume: 271.625
  Hydrophobic surface: 417.118  Hydrophilic surface: 95.182
 
 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.