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


ENAMINE-ZINC03184579

MMsINC code: MMs01298949

Type: Neutral
Formula: C19H26N3O3S+
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(=O)NCCC[NH+](C)C
InChI:   InChI=1/C19H25N3O3S/c1-22(2)13-7-12-20-19(23)17-10-6-11-18(14-17)26(24,25)21-15-16-8-4-3-5-9-16/h3-6,8-11,14,21H,7,12-13,15H2,1-2H3,(H,20,23)/p+1

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)=19.1718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.501 g/mol  logS: -3.21216  SlogP: 0.6959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066178  Sterimol/B1: 2.98039  Sterimol/B2: 3.81993  Sterimol/B3: 5.78801
  Sterimol/B4: 6.38879  Sterimol/L: 20.7388 
 
 Surface and Volume Properties
  Accessible surface: 682.588  Positive charged surface: 460.439  Negative charged surface: 222.149  Volume: 366.5
  Hydrophobic surface: 498.725  Hydrophilic surface: 183.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01298950
ENAMINE-ZINC03184579