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


ENAMINE-ZINC03407572

 MMsINC code: MMs01423736
Type: Ionized
Formula: C22H20N3OS+
SMILES:   s1cc(c2c1N=C(NC2=O)C[NH+]1CCc2c(C1)cccc2)-c1ccccc1
InChI:   InChI=1/C22H19N3OS/c26-21-20-18(16-7-2-1-3-8-16)14-27-22(20)24-19(23-21)13-25-11-10-15-6-4-5-9-17(15)12-25/h1-9,14H,10-13H2,(H,23,24,26)/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)=60.1578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.488 g/mol  logS: -6.40811  SlogP: 3.09607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576228  Sterimol/B1: 2.78635  Sterimol/B2: 4.6939  Sterimol/B3: 5.33227
  Sterimol/B4: 5.44608  Sterimol/L: 18.323 
 
 Surface and Volume Properties
  Accessible surface: 634.613  Positive charged surface: 377.554  Negative charged surface: 257.059  Volume: 359
  Hydrophobic surface: 547.565  Hydrophilic surface: 87.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:  
   
Parent related molecule:


MMs01423735
ENAMINE-ZINC03407572