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


ENAMINE-ZINC04219207

 MMsINC code: MMs01536348
Type: Neutral
Formula: C6H9N3OS
SMILES:   s1cc(nc1C/C(=N/O)/N)C
InChI:   InChI=1/C6H9N3OS/c1-4-3-11-6(8-4)2-5(7)9-10/h3,10H,2H2,1H3,(H2,7,9)

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)=30.3075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.224 g/mol  logS: -0.52853  SlogP: 0.74039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902703  Sterimol/B1: 2.52854  Sterimol/B2: 3.27737  Sterimol/B3: 3.34906
  Sterimol/B4: 4.70306  Sterimol/L: 11.258 
 
 Surface and Volume Properties
  Accessible surface: 362.866  Positive charged surface: 224.93  Negative charged surface: 137.936  Volume: 153
  Hydrophobic surface: 216.873  Hydrophilic surface: 145.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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.