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


IBS-ZINC01299766

 MMsINC code: MMs01766478
Type: Neutral
Formula: C23H20N2O3S
SMILES:   s1cccc1C(=O)N(Cc1cc2c(nc1O)cc(cc2)C)c1ccccc1OC
InChI:   InChI=1/C23H20N2O3S/c1-15-9-10-16-13-17(22(26)24-18(16)12-15)14-25(23(27)21-8-5-11-29-21)19-6-3-4-7-20(19)28-2/h3-13H,14H2,1-2H3,(H,24,26)

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)=191.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.49 g/mol  logS: -5.8856  SlogP: 5.43232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157798  Sterimol/B1: 2.60438  Sterimol/B2: 4.07884  Sterimol/B3: 4.31348
  Sterimol/B4: 8.96814  Sterimol/L: 15.3249 
 
 Surface and Volume Properties
  Accessible surface: 611.299  Positive charged surface: 343.68  Negative charged surface: 264.259  Volume: 374.25
  Hydrophobic surface: 530.594  Hydrophilic surface: 80.705
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.