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


ASINEX-ZINC01223758

 MMsINC code: MMs00232496
Type: Neutral
Formula: C22H24N4O2S
SMILES:   S(CC(=O)N1CCCCC1)c1nnc(n1Cc1ccccc1)-c1ccccc1O
InChI:   InChI=1/C22H24N4O2S/c27-19-12-6-5-11-18(19)21-23-24-22(26(21)15-17-9-3-1-4-10-17)29-16-20(28)25-13-7-2-8-14-25/h1,3-6,9-12,27H,2,7-8,13-16H2

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)=131.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.526 g/mol  logS: -6.41287  SlogP: 4.07  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374396  Sterimol/B1: 2.26984  Sterimol/B2: 2.32678  Sterimol/B3: 4.84975
  Sterimol/B4: 9.872  Sterimol/L: 18.469 
 
 Surface and Volume Properties
  Accessible surface: 662.782  Positive charged surface: 425.862  Negative charged surface: 236.92  Volume: 386.875
  Hydrophobic surface: 529.775  Hydrophilic surface: 133.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.