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


ENAMINE-ZINC03588731

MMsINC code: MMs01518551

Type: Neutral
Formula: C20H19FN2O2S
SMILES:   S(=O)(=O)(\C(=C\c1ccc(N2CCCCC2)cc1)\C#N)c1ccc(F)cc1
InChI:   InChI=1/C20H19FN2O2S/c21-17-6-10-19(11-7-17)26(24,25)20(15-22)14-16-4-8-18(9-5-16)23-12-2-1-3-13-23/h4-11,14H,1-3,12-13H2/b20-14+

Download   format file 
Drug Similarity  |  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)=124.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.448 g/mol  logS: -5.21875  SlogP: 4.15438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551181  Sterimol/B1: 4.15155  Sterimol/B2: 4.52982  Sterimol/B3: 4.53903
  Sterimol/B4: 4.65915  Sterimol/L: 17.4665 
 
 Surface and Volume Properties
  Accessible surface: 606.725  Positive charged surface: 331.245  Negative charged surface: 275.48  Volume: 339.375
  Hydrophobic surface: 489.207  Hydrophilic surface: 117.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.