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


ASINEX-ZINC00922923

 MMsINC code: MMs00222079
Type: Neutral
Formula: C22H28N2O5S2
SMILES:   S(=O)(=O)(N1CCC(CC1)C)c1ccc(S(=O)(=O)NCC2OCCc3c2cccc3)cc1
InChI:   InChI=1/C22H28N2O5S2/c1-17-10-13-24(14-11-17)31(27,28)20-8-6-19(7-9-20)30(25,26)23-16-22-21-5-3-2-4-18(21)12-15-29-22/h2-9,17,22-23H,10-16H2,1H3/t22-/m1/s1

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)=55.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.607 g/mol  logS: -4.5002  SlogP: 2.79497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862531  Sterimol/B1: 2.98238  Sterimol/B2: 4.89294  Sterimol/B3: 5.40004
  Sterimol/B4: 6.96496  Sterimol/L: 18.3337 
 
 Surface and Volume Properties
  Accessible surface: 714.504  Positive charged surface: 443.629  Negative charged surface: 270.875  Volume: 413.625
  Hydrophobic surface: 550.017  Hydrophilic surface: 164.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.