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


COMGENEX-ZINC04807049

 MMsINC code: MMs01163475
Type: Neutral
Formula: C16H25N3O4S
SMILES:   s1cccc1C(=O)\N=C(/OCCOC)\NCCCN1CCOCC1
InChI:   InChI=1/C16H25N3O4S/c1-21-11-12-23-16(18-15(20)14-4-2-13-24-14)17-5-3-6-19-7-9-22-10-8-19/h2,4,13H,3,5-12H2,1H3,(H,17,18,20)

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)=47.1924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.459 g/mol  logS: -2.43036  SlogP: 1.2192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373961  Sterimol/B1: 1.969  Sterimol/B2: 2.46254  Sterimol/B3: 3.96861
  Sterimol/B4: 12.7712  Sterimol/L: 17.751 
 
 Surface and Volume Properties
  Accessible surface: 676.687  Positive charged surface: 521.134  Negative charged surface: 155.553  Volume: 338.75
  Hydrophobic surface: 601.822  Hydrophilic surface: 74.865
 
 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


MMs01163476
COMGENEX-ZINC04807049