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


ASINEX-ZINC04969433

 MMsINC code: MMs00418466
Type: Neutral
Formula: C13H24N4OS
SMILES:   s1c(cnc1NC(=O)CNCCCN(CC)CC)C
InChI:   InChI=1/C13H24N4OS/c1-4-17(5-2)8-6-7-14-10-12(18)16-13-15-9-11(3)19-13/h9,14H,4-8,10H2,1-3H3,(H,15,16,18)

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)=42.9899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.428 g/mol  logS: -1.89275  SlogP: 1.71152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028543  Sterimol/B1: 2.37321  Sterimol/B2: 3.14629  Sterimol/B3: 3.79686
  Sterimol/B4: 6.14385  Sterimol/L: 19.0555 
 
 Surface and Volume Properties
  Accessible surface: 588.913  Positive charged surface: 434.37  Negative charged surface: 154.543  Volume: 290.375
  Hydrophobic surface: 456.766  Hydrophilic surface: 132.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00418467
ASINEX-ZINC04969433