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


ASINEX-ZINC00354158

 MMsINC code: MMs00123219
Type: Neutral
Formula: C16H13FN2OS
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1ccc(F)cc1
InChI:   InChI=1/C16H13FN2OS/c17-11-7-5-10(6-8-11)15(20)19-16-13(9-18)12-3-1-2-4-14(12)21-16/h5-8H,1-4H2,(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)=63.6841 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: 0.0133271  Sterimol/B1: 2.59798  Sterimol/B2: 2.92313  Sterimol/B3: 2.97799
  Sterimol/B4: 6.9343  Sterimol/L: 16.4189 
 
 Surface and Volume Properties
  Accessible surface: 507.656  Positive charged surface: 283.519  Negative charged surface: 224.137  Volume: 269.5
  Hydrophobic surface: 413.344  Hydrophilic surface: 94.312
 
 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.