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


PUBCHEM-ZINC05591564

 MMsINC code: MMs03316091
Type: Ionized
Formula: C14H20N2OS+2
SMILES:   s1c2c([n+](c1)CC(=O)C[NH+](CC)CC)cccc2
InChI:   InChI=1/C14H19N2OS/c1-3-15(4-2)9-12(17)10-16-11-18-14-8-6-5-7-13(14)16/h5-8,11H,3-4,9-10H2,1-2H3/q+1/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)=52.1802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.393 g/mol  logS: -2.79888  SlogP: 0.949  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121225  Sterimol/B1: 2.18979  Sterimol/B2: 3.73082  Sterimol/B3: 5.38905
  Sterimol/B4: 6.02127  Sterimol/L: 13.3804 
 
 Surface and Volume Properties
  Accessible surface: 515.565  Positive charged surface: 343.326  Negative charged surface: 172.239  Volume: 270.625
  Hydrophobic surface: 412.658  Hydrophilic surface: 102.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs03316090
PUBCHEM-ZINC05591564