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


PUBCHEM-ZINC01543213

 MMsINC code: MMs02814094
Type: Neutral
Formula: C11H16N6O2S
SMILES:   S=C(N)c1c2c(ncnc2N)n(COCCOC)c1N
InChI:   InChI=1/C11H16N6O2S/c1-18-2-3-19-5-17-9(13)7(10(14)20)6-8(12)15-4-16-11(6)17/h4H,2-3,5,13H2,1H3,(H2,14,20)(H2,12,15,16)

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)=49.6258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.355 g/mol  logS: -3.06928  SlogP: 0.1168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149573  Sterimol/B1: 2.27828  Sterimol/B2: 4.70396  Sterimol/B3: 5.56834
  Sterimol/B4: 5.60988  Sterimol/L: 14.705 
 
 Surface and Volume Properties
  Accessible surface: 535.932  Positive charged surface: 398.437  Negative charged surface: 133.713  Volume: 264
  Hydrophobic surface: 238.378  Hydrophilic surface: 297.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.