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


PUBCHEM-ZINC01999054

 MMsINC code: MMs02841543
Type: Neutral
Formula: C12H30N2S+2
SMILES:   S(CC[N+](CC)(CC)C)CC[N+](C)(C)C
InChI:   InChI=1/C12H30N2S/c1-7-14(6,8-2)10-12-15-11-9-13(3,4)5/h7-12H2,1-6H3/q+2

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)=113.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.452 g/mol  logS: -0.77186  SlogP: 1.9122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640164  Sterimol/B1: 3.06323  Sterimol/B2: 3.46362  Sterimol/B3: 3.52086
  Sterimol/B4: 4.86096  Sterimol/L: 16.1541 
 
 Surface and Volume Properties
  Accessible surface: 501.902  Positive charged surface: 430.612  Negative charged surface: 71.2901  Volume: 269
  Hydrophobic surface: 348.492  Hydrophilic surface: 153.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.