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


PUBCHEM-ZINC03631438

 MMsINC code: MMs03027680
Type: Ionized
Formula: C13H27N3S+2
SMILES:   s1cnc(C)c1CC[NH2+]CCC[NH+](CC)CC
InChI:   InChI=1/C13H25N3S/c1-4-16(5-2)10-6-8-14-9-7-13-12(3)15-11-17-13/h11,14H,4-10H2,1-3H3/p+2

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)=34.9983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.446 g/mol  logS: -1.22809  SlogP: -0.12781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432878  Sterimol/B1: 2.55618  Sterimol/B2: 2.70329  Sterimol/B3: 3.97965
  Sterimol/B4: 6.27852  Sterimol/L: 16.7683 
 
 Surface and Volume Properties
  Accessible surface: 563.862  Positive charged surface: 434.51  Negative charged surface: 129.352  Volume: 286.125
  Hydrophobic surface: 425.646  Hydrophilic surface: 138.216
 
 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:


MMs03027679
PUBCHEM-ZINC03631438