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


ASINEX-ZINC00619462

 MMsINC code: MMs00141635
Type: Neutral
Formula: C12H11N3O3S
SMILES:   S(CC(=O)NC1=CNC(=O)NC1=O)c1ccccc1
InChI:   InChI=1/C12H11N3O3S/c16-10(7-19-8-4-2-1-3-5-8)14-9-6-13-12(18)15-11(9)17/h1-6H,7H2,(H,14,16)(H2,13,15,17,18)

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)=53.2361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.304 g/mol  logS: -3.46691  SlogP: 0.5757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282495  Sterimol/B1: 2.95209  Sterimol/B2: 3.06841  Sterimol/B3: 3.24745
  Sterimol/B4: 4.17694  Sterimol/L: 17.0284 
 
 Surface and Volume Properties
  Accessible surface: 491.987  Positive charged surface: 261.743  Negative charged surface: 230.244  Volume: 236.75
  Hydrophobic surface: 259.99  Hydrophilic surface: 231.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.