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


ASINEX-ZINC00854144

 MMsINC code: MMs00194279
Type: Neutral
Formula: C21H26N2O6S3
SMILES:   S(=O)(=O)(c1cc(S(=O)(=O)N2CCCC2)c(cc1)C)c1cc(S(=O)(=O)N2CCCC
2)ccc1
InChI:   InChI=1/C21H26N2O6S3/c1-17-9-10-19(16-21(17)32(28,29)23-13-4-5-14-23)30(24,25)18-7-6-8-20(15-18)31(26,27)22-11-2-3-12-22/h6-10,15-16H,2-5,11-14H2,1H3

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)=73.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.645 g/mol  logS: -4.44178  SlogP: 2.39682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596613  Sterimol/B1: 2.8284  Sterimol/B2: 3.0962  Sterimol/B3: 5.58131
  Sterimol/B4: 6.79593  Sterimol/L: 20.3091 
 
 Surface and Volume Properties
  Accessible surface: 711.685  Positive charged surface: 410.575  Negative charged surface: 301.11  Volume: 423.125
  Hydrophobic surface: 538.189  Hydrophilic surface: 173.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.