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


PUBCHEM-ZINC06816259

 MMsINC code: MMs03866770
Type: Neutral
Formula: C16H14FN3S
SMILES:   S(\C(=N/c1ccccc1F)\NC#N)Cc1ccccc1C
InChI:   InChI=1/C16H14FN3S/c1-12-6-2-3-7-13(12)10-21-16(19-11-18)20-15-9-5-4-8-14(15)17/h2-9H,10H2,1H3,(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)=40.3715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.373 g/mol  logS: -5.69971  SlogP: 4.3921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983087  Sterimol/B1: 2.39316  Sterimol/B2: 3.93272  Sterimol/B3: 4.68585
  Sterimol/B4: 6.84131  Sterimol/L: 16.2259 
 
 Surface and Volume Properties
  Accessible surface: 539.077  Positive charged surface: 279.535  Negative charged surface: 259.542  Volume: 283.5
  Hydrophobic surface: 420.559  Hydrophilic surface: 118.518
 
 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.