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


PUBCHEM-ZINC05759232

 MMsINC code: MMs03373219
Type: Ionized
Formula: C11H26N3S+
SMILES:   S(CC[NH+](CC(C)C)CC(C)C)C(N)=N
InChI:   InChI=1/C11H25N3S/c1-9(2)7-14(8-10(3)4)5-6-15-11(12)13/h9-10H,5-8H2,1-4H3,(H3,12,13)/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)=-3.34254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.416 g/mol  logS: -2.4527  SlogP: 0.80997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143466  Sterimol/B1: 2.0265  Sterimol/B2: 3.06474  Sterimol/B3: 4.98629
  Sterimol/B4: 7.45157  Sterimol/L: 13.867 
 
 Surface and Volume Properties
  Accessible surface: 503.003  Positive charged surface: 367.243  Negative charged surface: 135.759  Volume: 259.375
  Hydrophobic surface: 267.417  Hydrophilic surface: 235.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs03373218
PUBCHEM-ZINC05759232