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


ENAMINE-ZINC03257585

 MMsINC code: MMs01334536
Type: Ionized
Formula: C22H27FN3O4S+
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)NCC[NH+]1CCOCC1)cccc2)c1ccc(F)cc1
InChI:   InChI=1/C22H26FN3O4S/c23-19-5-7-20(8-6-19)31(28,29)26-16-18-4-2-1-3-17(18)15-21(26)22(27)24-9-10-25-11-13-30-14-12-25/h1-8,21H,9-16H2,(H,24,27)/p+1/t21-/m1/s1

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)=81.6414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.539 g/mol  logS: -3.88274  SlogP: 0.23897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885149  Sterimol/B1: 2.87149  Sterimol/B2: 3.50648  Sterimol/B3: 6.49707
  Sterimol/B4: 6.89629  Sterimol/L: 18.0126 
 
 Surface and Volume Properties
  Accessible surface: 662.06  Positive charged surface: 457.141  Negative charged surface: 204.92  Volume: 408.875
  Hydrophobic surface: 542.869  Hydrophilic surface: 119.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01334535
ENAMINE-ZINC03257585