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


ASINEX-ZINC00783494

 MMsINC code: MMs00162399
Type: Neutral
Formula: C20H17N3O6S2
SMILES:   S(=O)(=O)(N1CC(=O)NC(=O)C1)c1ccc(NS(=O)(=O)c2cc3c(cc2)cccc3)
cc1
InChI:   InChI=1/C20H17N3O6S2/c24-19-12-23(13-20(25)21-19)31(28,29)17-9-6-16(7-10-17)22-30(26,27)18-8-5-14-3-1-2-4-15(14)11-18/h1-11,22H,12-13H2,(H,21,24,25)

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)=67.1218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.503 g/mol  logS: -5.54688  SlogP: 1.2877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116073  Sterimol/B1: 2.46735  Sterimol/B2: 4.26139  Sterimol/B3: 4.57495
  Sterimol/B4: 8.6994  Sterimol/L: 15.7519 
 
 Surface and Volume Properties
  Accessible surface: 657.482  Positive charged surface: 324.054  Negative charged surface: 325.947  Volume: 373.875
  Hydrophobic surface: 381.282  Hydrophilic surface: 276.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.