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


COMGENEX-ZINC04382389

 MMsINC code: MMs01135840
Type: Neutral
Formula: C13H22N2O4S
SMILES:   S(CCCC(OCC)=O)c1ncc(n1CCOC)CO
InChI:   InChI=1/C13H22N2O4S/c1-3-19-12(17)5-4-8-20-13-14-9-11(10-16)15(13)6-7-18-2/h9,16H,3-8,10H2,1-2H3

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)=19.4136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.395 g/mol  logS: -2.3919  SlogP: 1.99  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0232638  Sterimol/B1: 2.54907  Sterimol/B2: 3.57198  Sterimol/B3: 5.05826
  Sterimol/B4: 6.07354  Sterimol/L: 18.3723 
 
 Surface and Volume Properties
  Accessible surface: 595.026  Positive charged surface: 472.23  Negative charged surface: 122.796  Volume: 292.625
  Hydrophobic surface: 421.989  Hydrophilic surface: 173.037
 
 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.