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


ENAMINE-ZINC06087579

 MMsINC code: MMs01655819
Type: Neutral
Formula: C20H20FN3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)N1CCCCC1C)C2=O)-c1ccc(F)cc1
InChI:   InChI=1/C20H20FN3O2S/c1-13-4-2-3-9-24(13)17(25)10-23-12-22-19-18(20(23)26)16(11-27-19)14-5-7-15(21)8-6-14/h5-8,11-13H,2-4,9-10H2,1H3/t13-/m0/s1

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)=79.9977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.463 g/mol  logS: -5.81605  SlogP: 4.0708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137399  Sterimol/B1: 2.33698  Sterimol/B2: 5.65353  Sterimol/B3: 6.04097
  Sterimol/B4: 6.35894  Sterimol/L: 14.6993 
 
 Surface and Volume Properties
  Accessible surface: 607.607  Positive charged surface: 367.372  Negative charged surface: 240.235  Volume: 346.875
  Hydrophobic surface: 522.983  Hydrophilic surface: 84.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.