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


PUBCHEM-ZINC05885895

 MMsINC code: MMs03428947
Type: Neutral
Formula: C6H8N2S
SMILES:   s1ccc(C)c1\C=N\N
InChI:   InChI=1/C6H8N2S/c1-5-2-3-9-6(5)4-8-7/h2-4H,7H2,1H3/b8-4+

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)=44.8414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.21 g/mol  logS: -1.53882  SlogP: 1.34912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166184  Sterimol/B1: 1.969  Sterimol/B2: 2.18014  Sterimol/B3: 2.51171
  Sterimol/B4: 6.16519  Sterimol/L: 10.4897 
 
 Surface and Volume Properties
  Accessible surface: 325.169  Positive charged surface: 175.702  Negative charged surface: 149.467  Volume: 135
  Hydrophobic surface: 220.697  Hydrophilic surface: 104.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.