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


ENAMINE-ZINC02627010

 MMsINC code: MMs01259500
Type: Neutral
Formula: C19H16N2O6S
SMILES:   S(CC(=O)c1cc(OC)c(OC)cc1)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C19H16N2O6S/c1-23-14-5-3-11(7-16(14)24-2)13(22)9-28-19-21-20-18(27-19)12-4-6-15-17(8-12)26-10-25-15/h3-8H,9-10H2,1-2H3

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)=108.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.411 g/mol  logS: -7.13016  SlogP: 3.4575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00435477  Sterimol/B1: 1.98361  Sterimol/B2: 2.3879  Sterimol/B3: 2.82568
  Sterimol/B4: 7.55917  Sterimol/L: 21.534 
 
 Surface and Volume Properties
  Accessible surface: 665.316  Positive charged surface: 427.279  Negative charged surface: 238.036  Volume: 347.375
  Hydrophobic surface: 452.825  Hydrophilic surface: 212.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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.