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


PUBCHEM-ZINC00379001

 MMsINC code: MMs02667508
Type: Neutral
Formula: C11H16N4OS
SMILES:   S(CC(=O)N1CCCC1)c1nc(cc(n1)N)C
InChI:   InChI=1/C11H16N4OS/c1-8-6-9(12)14-11(13-8)17-7-10(16)15-4-2-3-5-15/h6H,2-5,7H2,1H3,(H2,12,13,14)

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)=10.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.342 g/mol  logS: -2.87537  SlogP: 1.08172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198498  Sterimol/B1: 2.73832  Sterimol/B2: 2.93709  Sterimol/B3: 3.09967
  Sterimol/B4: 5.84145  Sterimol/L: 15.7292 
 
 Surface and Volume Properties
  Accessible surface: 493.401  Positive charged surface: 346.875  Negative charged surface: 146.526  Volume: 237.875
  Hydrophobic surface: 321.116  Hydrophilic surface: 172.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.