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


PUBCHEM-ZINC06440847

 MMsINC code: MMs03731393
Type: Neutral
Formula: C11H11N3S2
SMILES:   s1c(nnc1SC\C=C/c1ccccc1)N
InChI:   InChI=1/C11H11N3S2/c12-10-13-14-11(16-10)15-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2,(H2,12,13)/b7-4-

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)=45.4357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.362 g/mol  logS: -4.94083  SlogP: 2.9258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552998  Sterimol/B1: 2.56509  Sterimol/B2: 3.06028  Sterimol/B3: 3.25193
  Sterimol/B4: 7.45907  Sterimol/L: 13.5679 
 
 Surface and Volume Properties
  Accessible surface: 466.643  Positive charged surface: 235.667  Negative charged surface: 230.977  Volume: 225.625
  Hydrophobic surface: 291.88  Hydrophilic surface: 174.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.