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


ENAMINE-ZINC03246387

 MMsINC code: MMs01327937
Type: Neutral
Formula: C20H19N5O2S
SMILES:   s1c(\C=N\NC(=O)c2ncccc2)c(nc1N1CCOCC1)-c1ccccc1
InChI:   InChI=1/C20H19N5O2S/c26-19(16-8-4-5-9-21-16)24-22-14-17-18(15-6-2-1-3-7-15)23-20(28-17)25-10-12-27-13-11-25/h1-9,14H,10-13H2,(H,24,26)/b22-14+

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)=168.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.471 g/mol  logS: -4.67129  SlogP: 2.8056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019006  Sterimol/B1: 2.53216  Sterimol/B2: 2.86386  Sterimol/B3: 3.26751
  Sterimol/B4: 11.1286  Sterimol/L: 19.1302 
 
 Surface and Volume Properties
  Accessible surface: 674.936  Positive charged surface: 436.408  Negative charged surface: 238.528  Volume: 363.125
  Hydrophobic surface: 540.904  Hydrophilic surface: 134.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.