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


ASINEX-ZINC00920751

 MMsINC code: MMs00220903
Type: Neutral
Formula: C19H19N5OS
SMILES:   S(CC(=O)N1CCc2c1cccc2)c1nnc(n1C)-c1ccc(N)cc1
InChI:   InChI=1/C19H19N5OS/c1-23-18(14-6-8-15(20)9-7-14)21-22-19(23)26-12-17(25)24-11-10-13-4-2-3-5-16(13)24/h2-9H,10-12,20H2,1H3

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)=106.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.461 g/mol  logS: -5.98138  SlogP: 3.10487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0072932  Sterimol/B1: 2.23086  Sterimol/B2: 2.38867  Sterimol/B3: 2.55481
  Sterimol/B4: 7.9135  Sterimol/L: 19.1375 
 
 Surface and Volume Properties
  Accessible surface: 616.381  Positive charged surface: 386.493  Negative charged surface: 229.888  Volume: 343.75
  Hydrophobic surface: 452.183  Hydrophilic surface: 164.198
 
 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.