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


ACROSORGANICS-ZINC01081154

 MMsINC code: MMs00008494
Type: Ionized
Formula: C8H7ClN3O4S-
SMILES:   ClCC(=O)Nc1scc(n1)/C(=N/OC)/C(=O)[O-]
InChI:   InChI=1/C8H8ClN3O4S/c1-16-12-6(7(14)15)4-3-17-8(10-4)11-5(13)2-9/h3H,2H2,1H3,(H,14,15)(H,10,11,13)/p-1/b12-6-

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)=57.3614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.68 g/mol  logS: -2.76529  SlogP: -0.5792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0209314  Sterimol/B1: 3.02213  Sterimol/B2: 3.46715  Sterimol/B3: 3.75884
  Sterimol/B4: 4.7465  Sterimol/L: 15.8331 
 
 Surface and Volume Properties
  Accessible surface: 474.136  Positive charged surface: 226.879  Negative charged surface: 247.257  Volume: 211.625
  Hydrophobic surface: 226.852  Hydrophilic surface: 247.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs00008493
ACROSORGANICS-ZINC01081154