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


ASINEX-ZINC00829731

MMsINC code: MMs00184935

Type: Neutral
Formula: C23H21FN2O5S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)C(OCC)=O)c1ccc(F)cc1)c1ccccc1
InChI:   InChI=1/C23H21FN2O5S/c1-2-31-23(28)17-8-12-19(13-9-17)25-22(27)16-26(20-14-10-18(24)11-15-20)32(29,30)21-6-4-3-5-7-21/h3-15H,2,16H2,1H3,(H,25,27)

Download   format file 
Drug Similarity  |  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)=115.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.494 g/mol  logS: -6.12265  SlogP: 3.8364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116312  Sterimol/B1: 4.57104  Sterimol/B2: 4.83388  Sterimol/B3: 5.24985
  Sterimol/B4: 6.2565  Sterimol/L: 18.5998 
 
 Surface and Volume Properties
  Accessible surface: 704.597  Positive charged surface: 390.843  Negative charged surface: 313.753  Volume: 403.75
  Hydrophobic surface: 559.871  Hydrophilic surface: 144.726
 
 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.