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


ASINEX-ZINC04186962

 MMsINC code: MMs00316146
Type: Neutral
Formula: C11H13N3S2
SMILES:   s1c(-c2nc(sc2)NCC=C)c(nc1C)C
InChI:   InChI=1/C11H13N3S2/c1-4-5-12-11-14-9(6-15-11)10-7(2)13-8(3)16-10/h4,6H,1,5H2,2-3H3,(H,12,14)

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)=24.8588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.378 g/mol  logS: -2.68823  SlogP: 3.48134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190874  Sterimol/B1: 2.3255  Sterimol/B2: 2.60489  Sterimol/B3: 2.87431
  Sterimol/B4: 6.52974  Sterimol/L: 16.3674 
 
 Surface and Volume Properties
  Accessible surface: 483.873  Positive charged surface: 273.18  Negative charged surface: 210.693  Volume: 235.625
  Hydrophobic surface: 370.978  Hydrophilic surface: 112.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.