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


ENAMINE-ZINC03218117

 MMsINC code: MMs01311579
Type: Neutral
Formula: C12H17N2S2+
SMILES:   s1c2c(nc1SCCC[NH+](C)C)cccc2
InChI:   InChI=1/C12H16N2S2/c1-14(2)8-5-9-15-12-13-10-6-3-4-7-11(10)16-12/h3-4,6-7H,5,8-9H2,1-2H3/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)=22.7497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.414 g/mol  logS: -3.7684  SlogP: 1.923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233361  Sterimol/B1: 2.43582  Sterimol/B2: 3.65355  Sterimol/B3: 3.77233
  Sterimol/B4: 4.68639  Sterimol/L: 16.7369 
 
 Surface and Volume Properties
  Accessible surface: 503.299  Positive charged surface: 343.435  Negative charged surface: 159.864  Volume: 250.375
  Hydrophobic surface: 387.605  Hydrophilic surface: 115.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   

Ions/Tautomers related molecules


MMs01311580
ENAMINE-ZINC03218117