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


PUBCHEM-ZINC06024650

 MMsINC code: MMs03499614
Type: Neutral
Formula: C18H14N2O3S
SMILES:   S1C=C(n2cc(nc12)C(O)=O)c1c2c(ccc1OCC)cccc2
InChI:   InChI=1/C18H14N2O3S/c1-2-23-15-8-7-11-5-3-4-6-12(11)16(15)14-10-24-18-19-13(17(21)22)9-20(14)18/h3-10H,2H2,1H3,(H,21,22)

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)=97.1951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.387 g/mol  logS: -5.54319  SlogP: 3.90289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238423  Sterimol/B1: 2.47449  Sterimol/B2: 4.45524  Sterimol/B3: 5.31594
  Sterimol/B4: 10.1429  Sterimol/L: 13.4958 
 
 Surface and Volume Properties
  Accessible surface: 568.53  Positive charged surface: 301.325  Negative charged surface: 259.44  Volume: 304.625
  Hydrophobic surface: 401.066  Hydrophilic surface: 167.464
 
 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


MMs03499615
PUBCHEM-ZINC06024650