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


COMGENEX-ZINC04605943

 MMsINC code: MMs01151443
Type: Neutral
Formula: C16H26N4O4S
SMILES:   s1cc(nc1CN(CCC)C(=O)NCC(OCC)=O)C(=O)NCCC
InChI:   InChI=1/C16H26N4O4S/c1-4-7-17-15(22)12-11-25-13(19-12)10-20(8-5-2)16(23)18-9-14(21)24-6-3/h11H,4-10H2,1-3H3,(H,17,22)(H,18,23)

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)=15.5246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.474 g/mol  logS: -2.06008  SlogP: 2.034  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0574223  Sterimol/B1: 3.10686  Sterimol/B2: 4.10006  Sterimol/B3: 4.3745
  Sterimol/B4: 9.37911  Sterimol/L: 16.7036 
 
 Surface and Volume Properties
  Accessible surface: 704.233  Positive charged surface: 487.25  Negative charged surface: 216.984  Volume: 353
  Hydrophobic surface: 501.188  Hydrophilic surface: 203.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.