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


CHEMDIV-ZINC07005234

 MMsINC code: MMs01070686
Type: Neutral
Formula: C20H22N2O4S
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C)c1cc(ccc1OC)-c1onc(C)c1C
InChI:   InChI=1/C20H22N2O4S/c1-13-5-7-16(8-6-13)12-21-27(23,24)19-11-17(9-10-18(19)25-4)20-14(2)15(3)22-26-20/h5-11,21H,12H2,1-4H3

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)=66.9824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -5.03045  SlogP: 4.02036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584667  Sterimol/B1: 2.84244  Sterimol/B2: 3.1955  Sterimol/B3: 5.61596
  Sterimol/B4: 6.91238  Sterimol/L: 19.4796 
 
 Surface and Volume Properties
  Accessible surface: 650.734  Positive charged surface: 373.238  Negative charged surface: 277.496  Volume: 358
  Hydrophobic surface: 543.576  Hydrophilic surface: 107.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.