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


ENAMINE-ZINC03433935

 MMsINC code: MMs01439282
Type: Neutral
Formula: C19H21NO4S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(OCc1ccc(cc1)C)=O
InChI:   InChI=1/C19H21NO4S/c1-15-4-6-16(7-5-15)14-24-19(21)17-8-10-18(11-9-17)25(22,23)20-12-2-3-13-20/h4-11H,2-3,12-14H2,1H3

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)=55.6387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.446 g/mol  logS: -4.47437  SlogP: 3.40292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061475  Sterimol/B1: 2.48766  Sterimol/B2: 4.21299  Sterimol/B3: 4.21783
  Sterimol/B4: 6.9838  Sterimol/L: 18.402 
 
 Surface and Volume Properties
  Accessible surface: 635.093  Positive charged surface: 381.736  Negative charged surface: 253.358  Volume: 337.5
  Hydrophobic surface: 534.455  Hydrophilic surface: 100.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.