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


ENAMINE-ZINC06279462

 MMsINC code: MMs01660480
Type: Neutral
Formula: C20H17FN2OS
SMILES:   s1c(cnc1NC(=O)\C(=C/c1ccccc1)\C)Cc1ccc(F)cc1
InChI:   InChI=1/C20H17FN2OS/c1-14(11-15-5-3-2-4-6-15)19(24)23-20-22-13-18(25-20)12-16-7-9-17(21)10-8-16/h2-11,13H,12H2,1H3,(H,22,23,24)/b14-11+

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)=83.0686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.433 g/mol  logS: -5.59984  SlogP: 4.91497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496082  Sterimol/B1: 2.52077  Sterimol/B2: 3.77705  Sterimol/B3: 4.49434
  Sterimol/B4: 5.44734  Sterimol/L: 19.4542 
 
 Surface and Volume Properties
  Accessible surface: 610.08  Positive charged surface: 328.77  Negative charged surface: 281.31  Volume: 330.5
  Hydrophobic surface: 548.88  Hydrophilic surface: 61.2
 
 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.