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


ASINEX-ZINC01332539

 MMsINC code: MMs00237960
Type: Neutral
Formula: C17H21N3OS
SMILES:   S(CC(=O)NC1CCCC1)c1nc(nc2c1cccc2)CC
InChI:   InChI=1/C17H21N3OS/c1-2-15-19-14-10-6-5-9-13(14)17(20-15)22-11-16(21)18-12-7-3-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,18,21)

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)=44.0211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.441 g/mol  logS: -4.78963  SlogP: 3.34307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373316  Sterimol/B1: 2.55266  Sterimol/B2: 2.91284  Sterimol/B3: 4.05507
  Sterimol/B4: 9.28159  Sterimol/L: 17.2557 
 
 Surface and Volume Properties
  Accessible surface: 600.247  Positive charged surface: 393.415  Negative charged surface: 200.345  Volume: 310
  Hydrophobic surface: 477.541  Hydrophilic surface: 122.706
 
 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.