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


ASINEX-ZINC01324997

 MMsINC code: MMs00234823
Type: Neutral
Formula: C23H25N3O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccc(OC)cc1)c1ccc(cc1)C(=O)NCc1occc1
InChI:   InChI=1/C23H25N3O5S/c1-30-20-8-6-19(7-9-20)25-12-14-26(15-13-25)32(28,29)22-10-4-18(5-11-22)23(27)24-17-21-3-2-16-31-21/h2-11,16H,12-15,17H2,1H3,(H,24,27)

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)=150.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.535 g/mol  logS: -4.88501  SlogP: 2.9955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377421  Sterimol/B1: 3.68218  Sterimol/B2: 3.88366  Sterimol/B3: 4.84906
  Sterimol/B4: 6.89086  Sterimol/L: 23.5239 
 
 Surface and Volume Properties
  Accessible surface: 751.41  Positive charged surface: 454.869  Negative charged surface: 296.541  Volume: 415
  Hydrophobic surface: 611.512  Hydrophilic surface: 139.898
 
 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.