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


PUBCHEM-ZINC05431222

 MMsINC code: MMs03267949
Type: Ionized
Formula: C19H28N3O3S+
SMILES:   S1CC(N(C(=O)c2ccccc2)C1CC)C(=O)NCC[NH+]1CCOCC1
InChI:   InChI=1/C19H27N3O3S/c1-2-17-22(19(24)15-6-4-3-5-7-15)16(14-26-17)18(23)20-8-9-21-10-12-25-13-11-21/h3-7,16-17H,2,8-14H2,1H3,(H,20,23)/p+1/t16-,17+/m0/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)=87.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.517 g/mol  logS: -3.313  SlogP: 0.0116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911825  Sterimol/B1: 2.56242  Sterimol/B2: 3.05376  Sterimol/B3: 6.17711
  Sterimol/B4: 7.15375  Sterimol/L: 17.4043 
 
 Surface and Volume Properties
  Accessible surface: 650.493  Positive charged surface: 465.452  Negative charged surface: 185.04  Volume: 370.125
  Hydrophobic surface: 508.01  Hydrophilic surface: 142.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03267948
PUBCHEM-ZINC05431222