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


PUBCHEM-ZINC05906633

 MMsINC code: MMs03438821
Type: Neutral
Formula: C18H16N2O3S2
SMILES:   s1cccc1\C=C/1\Sc2n(c3cc(OCC)c(OCC)cc3n2)C\1=O
InChI:   InChI=1/C18H16N2O3S2/c1-3-22-14-9-12-13(10-15(14)23-4-2)20-17(21)16(25-18(20)19-12)8-11-6-5-7-24-11/h5-10H,3-4H2,1-2H3/b16-8-

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)=106.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.469 g/mol  logS: -6.16329  SlogP: 4.6822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00693491  Sterimol/B1: 2.37669  Sterimol/B2: 2.37897  Sterimol/B3: 2.53176
  Sterimol/B4: 8.89329  Sterimol/L: 18.8761 
 
 Surface and Volume Properties
  Accessible surface: 622.923  Positive charged surface: 351.074  Negative charged surface: 271.848  Volume: 330.625
  Hydrophobic surface: 485.13  Hydrophilic surface: 137.793
 
 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.