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


PUBCHEM-ZINC01125546

 MMsINC code: MMs02775379
Type: Neutral
Formula: C21H22N2O5S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1cc(OC)cc(OC)c1)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H22N2O5S/c1-23(14-21(24)22-17-11-18(27-2)13-19(12-17)28-3)29(25,26)20-9-8-15-6-4-5-7-16(15)10-20/h4-13H,14H2,1-3H3,(H,22,24)

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)=105.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.482 g/mol  logS: -5.27351  SlogP: 3.1162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447613  Sterimol/B1: 2.04694  Sterimol/B2: 3.57645  Sterimol/B3: 5.20137
  Sterimol/B4: 5.66295  Sterimol/L: 20.9861 
 
 Surface and Volume Properties
  Accessible surface: 687.579  Positive charged surface: 446.449  Negative charged surface: 229.89  Volume: 378.875
  Hydrophobic surface: 577.844  Hydrophilic surface: 109.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.