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


IBS-ZINC00527146

 MMsINC code: MMs01746748
Type: Neutral
Formula: C14H10N4O2S
SMILES:   S1c2n(N=C1c1occc1)c(nn2)-c1cc(OC)ccc1
InChI:   InChI=1/C14H10N4O2S/c1-19-10-5-2-4-9(8-10)12-15-16-14-18(12)17-13(21-14)11-6-3-7-20-11/h2-8H,1H3

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)=89.8645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.326 g/mol  logS: -5.90317  SlogP: 2.8623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00703705  Sterimol/B1: 2.23338  Sterimol/B2: 2.84861  Sterimol/B3: 4.01714
  Sterimol/B4: 6.09434  Sterimol/L: 17.3366 
 
 Surface and Volume Properties
  Accessible surface: 516.743  Positive charged surface: 264.974  Negative charged surface: 251.769  Volume: 260.25
  Hydrophobic surface: 416.923  Hydrophilic surface: 99.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.