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


PUBCHEM-ZINC03709132

 MMsINC code: MMs03053053
Type: Neutral
Formula: C6H10N2S
SMILES:   s1cc(nc1C(N)C)C
InChI:   InChI=1/C6H10N2S/c1-4-3-9-6(8-4)5(2)7/h3,5H,7H2,1-2H3/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)=20.1208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.226 g/mol  logS: -0.39185  SlogP: 1.56672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110743  Sterimol/B1: 2.33965  Sterimol/B2: 2.90627  Sterimol/B3: 3.22167
  Sterimol/B4: 4.50355  Sterimol/L: 10.3966 
 
 Surface and Volume Properties
  Accessible surface: 333.441  Positive charged surface: 203.61  Negative charged surface: 129.831  Volume: 141
  Hydrophobic surface: 245.761  Hydrophilic surface: 87.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.