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


CHEMDIV-ZINC06887813

 MMsINC code: MMs01054128
Type: Neutral
Formula: C19H20N2O4S
SMILES:   S(=O)(=O)(Nc1cc(OC)ccc1)c1cc(ccc1CC)-c1onc(c1)C
InChI:   InChI=1/C19H20N2O4S/c1-4-14-8-9-15(18-10-13(2)20-25-18)11-19(14)26(22,23)21-16-6-5-7-17(12-16)24-3/h5-12,21H,4H2,1-3H3

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)=86.5565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.445 g/mol  logS: -5.12771  SlogP: 4.02179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193315  Sterimol/B1: 2.11878  Sterimol/B2: 3.67619  Sterimol/B3: 5.38585
  Sterimol/B4: 10.2903  Sterimol/L: 14.71 
 
 Surface and Volume Properties
  Accessible surface: 615.71  Positive charged surface: 371.345  Negative charged surface: 244.365  Volume: 338.875
  Hydrophobic surface: 493.846  Hydrophilic surface: 121.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.