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


ASINEX-ZINC00732508

 MMsINC code: MMs00156367
Type: Neutral
Formula: C16H19N3O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)C2CCCCC2)cc1
InChI:   InChI=1/C16H19N3O3S2/c20-15(12-4-2-1-3-5-12)18-13-6-8-14(9-7-13)24(21,22)19-16-17-10-11-23-16/h6-12H,1-5H2,(H,17,19)(H,18,20)

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)=41.4761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.478 g/mol  logS: -4.5747  SlogP: 3.4627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539201  Sterimol/B1: 2.87853  Sterimol/B2: 3.81894  Sterimol/B3: 4.09824
  Sterimol/B4: 6.19564  Sterimol/L: 16.9098 
 
 Surface and Volume Properties
  Accessible surface: 585.372  Positive charged surface: 362.444  Negative charged surface: 222.928  Volume: 316.75
  Hydrophobic surface: 441.49  Hydrophilic surface: 143.882
 
 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.