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


ASINEX-ZINC01999063

 MMsINC code: MMs00260460
Type: Neutral
Formula: C12H30N2S2+2
SMILES:   S(SCC[N+](CC)(C)C)CC[N+](CC)(C)C
InChI:   InChI=1/C12H30N2S2/c1-7-13(3,4)9-11-15-16-12-10-14(5,6)8-2/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)=102.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.518 g/mol  logS: -1.87566  SlogP: 2.5604  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0695084  Sterimol/B1: 2.83342  Sterimol/B2: 2.89745  Sterimol/B3: 4.23836
  Sterimol/B4: 4.72722  Sterimol/L: 16.8012 
 
 Surface and Volume Properties
  Accessible surface: 523.646  Positive charged surface: 413.675  Negative charged surface: 109.971  Volume: 291.125
  Hydrophobic surface: 336.648  Hydrophilic surface: 186.998
 
 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.