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


ENAMINE-ZINC03341506

 MMsINC code: MMs01383373
Type: Neutral
Formula: C20H19N5OS
SMILES:   S(CC(=O)c1c2c([nH]c1)cccc2)c1nnc(n1CCC)-c1ccncc1
InChI:   InChI=1/C20H19N5OS/c1-2-11-25-19(14-7-9-21-10-8-14)23-24-20(25)27-13-18(26)16-12-22-17-6-4-3-5-15(16)17/h3-10,12,22H,2,11,13H2,1H3

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)=76.8608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.472 g/mol  logS: -5.84618  SlogP: 4.4728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110299  Sterimol/B1: 2.05676  Sterimol/B2: 2.48109  Sterimol/B3: 3.11677
  Sterimol/B4: 8.61733  Sterimol/L: 20.0138 
 
 Surface and Volume Properties
  Accessible surface: 644.09  Positive charged surface: 388.069  Negative charged surface: 250.463  Volume: 353.875
  Hydrophobic surface: 465.35  Hydrophilic surface: 178.74
 
 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.