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


PUBCHEM-ZINC04506890

 MMsINC code: MMs03126600
Type: Neutral
Formula: C20H34N4O4S
SMILES:   s1cc(nc1CN(CCCOC)C(=O)NC1CCCCC1)C(=O)NCCCOC
InChI:   InChI=1/C20H34N4O4S/c1-27-12-6-10-21-19(25)17-15-29-18(23-17)14-24(11-7-13-28-2)20(26)22-16-8-4-3-5-9-16/h15-16H,3-14H2,1-2H3,(H,21,25)(H,22,26)

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)=21.7414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.582 g/mol  logS: -2.4267  SlogP: 3.0566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443908  Sterimol/B1: 2.74711  Sterimol/B2: 4.54975  Sterimol/B3: 6.42462
  Sterimol/B4: 7.51489  Sterimol/L: 21.3597 
 
 Surface and Volume Properties
  Accessible surface: 783.02  Positive charged surface: 613.067  Negative charged surface: 169.953  Volume: 423.625
  Hydrophobic surface: 687.262  Hydrophilic surface: 95.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.