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


ASINEX-ZINC00791048

 MMsINC code: MMs00164852
Type: Neutral
Formula: C23H25N3O4S
SMILES:   S(=O)(=O)(Nc1ncccc1)c1ccc(NC(=O)COc2ccc(cc2)C(C)(C)C)cc1
InChI:   InChI=1/C23H25N3O4S/c1-23(2,3)17-7-11-19(12-8-17)30-16-22(27)25-18-9-13-20(14-10-18)31(28,29)26-21-6-4-5-15-24-21/h4-15H,16H2,1-3H3,(H,24,26)(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)=96.5994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.536 g/mol  logS: -6.16623  SlogP: 4.1974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255427  Sterimol/B1: 2.78316  Sterimol/B2: 4.79455  Sterimol/B3: 4.97377
  Sterimol/B4: 5.48372  Sterimol/L: 21.8962 
 
 Surface and Volume Properties
  Accessible surface: 732.414  Positive charged surface: 435.017  Negative charged surface: 297.397  Volume: 409
  Hydrophobic surface: 536.771  Hydrophilic surface: 195.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.