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


ASINEX-ZINC00645493

 MMsINC code: MMs00144897
Type: Neutral
Formula: C23H25N3O4S
SMILES:   S(=O)(=O)(Nc1ncccc1)c1ccc(NC(=O)COc2ccccc2C(C)(C)C)cc1
InChI:   InChI=1/C23H25N3O4S/c1-23(2,3)19-8-4-5-9-20(19)30-16-22(27)25-17-11-13-18(14-12-17)31(28,29)26-21-10-6-7-15-24-21/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)=101.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.536 g/mol  logS: -5.85278  SlogP: 4.1974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03491  Sterimol/B1: 3.53021  Sterimol/B2: 3.54617  Sterimol/B3: 4.17982
  Sterimol/B4: 7.43146  Sterimol/L: 19.76 
 
 Surface and Volume Properties
  Accessible surface: 715.905  Positive charged surface: 420.594  Negative charged surface: 295.311  Volume: 407.5
  Hydrophobic surface: 536.196  Hydrophilic surface: 179.709
 
 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.