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


ASINEX-ZINC00063264

 MMsINC code: MMs00067529
Type: Neutral
Formula: C10H10N2S
SMILES:   s1c(cnc1N)Cc1ccccc1
InChI:   InChI=1/C10H10N2S/c11-10-12-7-9(13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,11,12)

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)=22.9048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.27 g/mol  logS: -2.53298  SlogP: 2.31607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14403  Sterimol/B1: 2.21427  Sterimol/B2: 3.40507  Sterimol/B3: 4.39733
  Sterimol/B4: 4.79314  Sterimol/L: 12.0957 
 
 Surface and Volume Properties
  Accessible surface: 388.539  Positive charged surface: 235.44  Negative charged surface: 153.099  Volume: 185.125
  Hydrophobic surface: 290.631  Hydrophilic surface: 97.908
 
 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.