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


MAYBRIDGE-ZINC00106280

 MMsINC code: MMs02132578
Type: Neutral
Formula: C13H10N4O2S
SMILES:   s1nnc(C)c1C(=O)Nc1ccc(cc1)-c1ocnc1
InChI:   InChI=1/C13H10N4O2S/c1-8-12(20-17-16-8)13(18)15-10-4-2-9(3-5-10)11-6-14-7-19-11/h2-7H,1H3,(H,15,18)

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)=64.4277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.315 g/mol  logS: -3.72516  SlogP: 2.75382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172939  Sterimol/B1: 2.11161  Sterimol/B2: 2.15748  Sterimol/B3: 3.44451
  Sterimol/B4: 5.93992  Sterimol/L: 16.6125 
 
 Surface and Volume Properties
  Accessible surface: 487.583  Positive charged surface: 308.406  Negative charged surface: 179.177  Volume: 247.875
  Hydrophobic surface: 337.124  Hydrophilic surface: 150.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.