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


ENAMINE-ZINC05247224

 MMsINC code: MMs01601393
Type: Neutral
Formula: C6H12N2S
SMILES:   S1C(CN(CC)C1=N)C
InChI:   InChI=1/C6H12N2S/c1-3-8-4-5(2)9-6(8)7/h5,7H,3-4H2,1-2H3/b7-6-/t5-/m1/s1

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)=-3.82515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.242 g/mol  logS: -1.70898  SlogP: 1.37837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13303  Sterimol/B1: 2.2778  Sterimol/B2: 2.70745  Sterimol/B3: 3.26438
  Sterimol/B4: 5.33879  Sterimol/L: 10.5046 
 
 Surface and Volume Properties
  Accessible surface: 329.987  Positive charged surface: 228.817  Negative charged surface: 101.171  Volume: 146.875
  Hydrophobic surface: 179.614  Hydrophilic surface: 150.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.