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


ASINEX-ZINC00852086

 MMsINC code: MMs00193000
Type: Neutral
Formula: C19H17N3O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)\C=C\c2ccc(cc2)C)cc1
InChI:   InChI=1/C19H17N3O3S2/c1-14-2-4-15(5-3-14)6-11-18(23)21-16-7-9-17(10-8-16)27(24,25)22-19-20-12-13-26-19/h2-13H,1H3,(H,20,22)(H,21,23)/b11-6+

Download   format file 
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)=67.8386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.495 g/mol  logS: -5.46782  SlogP: 3.90422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197441  Sterimol/B1: 3.23019  Sterimol/B2: 3.83931  Sterimol/B3: 4.20491
  Sterimol/B4: 6.02374  Sterimol/L: 20.4602 
 
 Surface and Volume Properties
  Accessible surface: 647.136  Positive charged surface: 339.729  Negative charged surface: 307.407  Volume: 350.5
  Hydrophobic surface: 487.813  Hydrophilic surface: 159.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.