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


KEYORGANICS-ZINC01391278

 MMsINC code: MMs02099815
Type: Neutral
Formula: C13H13NO5S
SMILES:   s1c2ncccc2c(OCC(OCC)=O)c1C(OC)=O
InChI:   InChI=1/C13H13NO5S/c1-3-18-9(15)7-19-10-8-5-4-6-14-12(8)20-11(10)13(16)17-2/h4-6H,3,7H2,1-2H3

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)=63.3339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.315 g/mol  logS: -3.71208  SlogP: 2.0248  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0398153  Sterimol/B1: 2.16147  Sterimol/B2: 4.00699  Sterimol/B3: 5.00029
  Sterimol/B4: 8.06693  Sterimol/L: 14.7315 
 
 Surface and Volume Properties
  Accessible surface: 521.281  Positive charged surface: 342.625  Negative charged surface: 174.382  Volume: 259.125
  Hydrophobic surface: 401.535  Hydrophilic surface: 119.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.