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


ENAMINE-ZINC02642638

 MMsINC code: MMs01269827
Type: Neutral
Formula: C17H14N2O4S
SMILES:   S(CCOc1ccccc1)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C17H14N2O4S/c1-2-4-13(5-3-1)20-8-9-24-17-19-18-16(23-17)12-6-7-14-15(10-12)22-11-21-14/h1-7,10H,8-9,11H2

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)=74.6461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.375 g/mol  logS: -6.77487  SlogP: 3.6364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00394862  Sterimol/B1: 2.47934  Sterimol/B2: 2.73647  Sterimol/B3: 4.03594
  Sterimol/B4: 4.08205  Sterimol/L: 21.9217 
 
 Surface and Volume Properties
  Accessible surface: 604.058  Positive charged surface: 341.485  Negative charged surface: 262.574  Volume: 304.25
  Hydrophobic surface: 433.596  Hydrophilic surface: 170.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.