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


ASINEX-ZINC02648286

 MMsINC code: MMs00275920
Type: Neutral
Formula: C13H13N3O2S
SMILES:   s1ccnc1NC(=O)C(=O)NCc1ccccc1C
InChI:   InChI=1/C13H13N3O2S/c1-9-4-2-3-5-10(9)8-15-11(17)12(18)16-13-14-6-7-19-13/h2-7H,8H2,1H3,(H,15,17)(H,14,16,18)

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)=52.7246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.332 g/mol  logS: -3.47273  SlogP: 1.97282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849258  Sterimol/B1: 2.22261  Sterimol/B2: 2.59372  Sterimol/B3: 4.74868
  Sterimol/B4: 5.77489  Sterimol/L: 16.5194 
 
 Surface and Volume Properties
  Accessible surface: 505.575  Positive charged surface: 286.708  Negative charged surface: 218.867  Volume: 252.375
  Hydrophobic surface: 374.224  Hydrophilic surface: 131.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.