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


PUBCHEM-ZINC05484553

 MMsINC code: MMs03282875
Type: Neutral
Formula: C12H9N3OS2
SMILES:   s1nc(c2NC=NC(=S)c12)-c1ccc(OC)cc1
InChI:   InChI=1/C12H9N3OS2/c1-16-8-4-2-7(3-5-8)9-10-11(18-15-9)12(17)14-6-13-10/h2-6H,1H3,(H,13,14,17)

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)=65.2377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.356 g/mol  logS: -4.64094  SlogP: 2.948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250651  Sterimol/B1: 2.7085  Sterimol/B2: 2.74938  Sterimol/B3: 3.47708
  Sterimol/B4: 5.489  Sterimol/L: 15.8458 
 
 Surface and Volume Properties
  Accessible surface: 463.381  Positive charged surface: 287.651  Negative charged surface: 175.73  Volume: 234.5
  Hydrophobic surface: 296.576  Hydrophilic surface: 166.805
 
 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.