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


ENAMINE-ZINC06785626

 MMsINC code: MMs01696311
Type: Neutral
Formula: C20H28FN4O3S+
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc([nH+]c1)N(CC(=O)NCc1ccc(F)cc1)CC
InChI:   InChI=1/C20H27FN4O3S/c1-4-24(15-20(26)23-13-16-7-9-17(21)10-8-16)19-12-11-18(14-22-19)29(27,28)25(5-2)6-3/h7-12,14H,4-6,13,15H2,1-3H3,(H,23,26)/p+1

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)=36.3823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.533 g/mol  logS: -3.47166  SlogP: 2.0794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473287  Sterimol/B1: 2.40562  Sterimol/B2: 3.40983  Sterimol/B3: 4.4685
  Sterimol/B4: 8.15726  Sterimol/L: 20.9844 
 
 Surface and Volume Properties
  Accessible surface: 712.398  Positive charged surface: 452.244  Negative charged surface: 260.154  Volume: 400.375
  Hydrophobic surface: 517.332  Hydrophilic surface: 195.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01696312
ENAMINE-ZINC06785626