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


IFLAB-ZINC02701339

 MMsINC code: MMs01996180
Type: Neutral
Formula: C22H21NO5S2
SMILES:   s1cc(-c2ccccc2)c(C(OCC)=O)c1NC(=O)CS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C22H21NO5S2/c1-3-28-22(25)20-18(16-7-5-4-6-8-16)13-29-21(20)23-19(24)14-30(26,27)17-11-9-15(2)10-12-17/h4-13H,3,14H2,1-2H3,(H,23,24)

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)=86.2639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.544 g/mol  logS: -7.09625  SlogP: 4.31262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441254  Sterimol/B1: 2.50351  Sterimol/B2: 2.7057  Sterimol/B3: 4.81334
  Sterimol/B4: 9.12373  Sterimol/L: 21.3701 
 
 Surface and Volume Properties
  Accessible surface: 727.968  Positive charged surface: 388.433  Negative charged surface: 339.535  Volume: 395.375
  Hydrophobic surface: 592.081  Hydrophilic surface: 135.887
 
 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.