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


PUBCHEM-ZINC06392451

 MMsINC code: MMs03703651
Type: Neutral
Formula: C11H14N4OS
SMILES:   s1c2cc(N3CCOCC3)ccc2nc1NN
InChI:   InChI=1/C11H14N4OS/c12-14-11-13-9-2-1-8(7-10(9)17-11)15-3-5-16-6-4-15/h1-2,7H,3-6,12H2,(H,13,14)

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)=130.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.326 g/mol  logS: -2.59143  SlogP: 1.4185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240831  Sterimol/B1: 2.67301  Sterimol/B2: 2.91699  Sterimol/B3: 2.99169
  Sterimol/B4: 5.40232  Sterimol/L: 14.999 
 
 Surface and Volume Properties
  Accessible surface: 456.601  Positive charged surface: 321.122  Negative charged surface: 135.478  Volume: 223.875
  Hydrophobic surface: 299.501  Hydrophilic surface: 157.1
 
 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.