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


ASINEX-ZINC00882594

 MMsINC code: MMs00206615
Type: Neutral
Formula: C23H25N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1cccnc1)c1cc(OC)ccc1OC)c1ccc(cc1)C
InChI:   InChI=1/C23H25N3O5S/c1-17-6-9-20(10-7-17)32(28,29)26(21-13-19(30-2)8-11-22(21)31-3)16-23(27)25-15-18-5-4-12-24-14-18/h4-14H,15-16H2,1-3H3,(H,25,27)

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)=111.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.535 g/mol  logS: -4.37931  SlogP: 3.18532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873295  Sterimol/B1: 2.22577  Sterimol/B2: 3.90301  Sterimol/B3: 5.00131
  Sterimol/B4: 12.3946  Sterimol/L: 17.8246 
 
 Surface and Volume Properties
  Accessible surface: 721.707  Positive charged surface: 498.347  Negative charged surface: 223.36  Volume: 421.625
  Hydrophobic surface: 606.07  Hydrophilic surface: 115.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.