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


ASINEX-ZINC00549517

 MMsINC code: MMs00139020
Type: Neutral
Formula: C11H15N3OS
SMILES:   s1c2ncnc(NCC(O)C)c2cc1CC
InChI:   InChI=1/C11H15N3OS/c1-3-8-4-9-10(12-5-7(2)15)13-6-14-11(9)16-8/h4,6-7,15H,3,5H2,1-2H3,(H,12,13,14)/t7-/m0/s1

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)=31.3756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.327 g/mol  logS: -3.30022  SlogP: 2.04637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449302  Sterimol/B1: 2.05207  Sterimol/B2: 2.365  Sterimol/B3: 3.79151
  Sterimol/B4: 7.45412  Sterimol/L: 13.67 
 
 Surface and Volume Properties
  Accessible surface: 470.936  Positive charged surface: 323.047  Negative charged surface: 142.428  Volume: 225.625
  Hydrophobic surface: 291.386  Hydrophilic surface: 179.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.