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


ASINEX-ZINC00840825

 MMsINC code: MMs00187893
Type: Neutral
Formula: C24H23ClN2O4S2
SMILES:   Clc1ccc(SCc2ccc(cc2)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChI:   InChI=1/C24H23ClN2O4S2/c25-20-5-9-22(10-6-20)32-17-18-1-3-19(4-2-18)24(28)26-21-7-11-23(12-8-21)33(29,30)27-13-15-31-16-14-27/h1-12H,13-17H2,(H,26,28)

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)=113.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.043 g/mol  logS: -7.0835  SlogP: 5.1719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02318  Sterimol/B1: 2.41442  Sterimol/B2: 3.52942  Sterimol/B3: 4.0775
  Sterimol/B4: 5.38831  Sterimol/L: 25.9179 
 
 Surface and Volume Properties
  Accessible surface: 773.879  Positive charged surface: 412.522  Negative charged surface: 361.357  Volume: 438.5
  Hydrophobic surface: 638.284  Hydrophilic surface: 135.595
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.