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


ENAMINE-ZINC03336414

 MMsINC code: MMs01380097
Type: Neutral
Formula: C13H9N3OS2
SMILES:   s1ccc(-c2ccccc2)c1C(=O)Nc1scnn1
InChI:   InChI=1/C13H9N3OS2/c17-12(15-13-16-14-8-19-13)11-10(6-7-18-11)9-4-2-1-3-5-9/h1-8H,(H,15,16,17)

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)=58.7535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.367 g/mol  logS: -5.52613  SlogP: 3.5189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535355  Sterimol/B1: 2.50035  Sterimol/B2: 3.04165  Sterimol/B3: 3.10485
  Sterimol/B4: 8.72381  Sterimol/L: 13.5557 
 
 Surface and Volume Properties
  Accessible surface: 479.14  Positive charged surface: 220.805  Negative charged surface: 258.335  Volume: 247.625
  Hydrophobic surface: 370.113  Hydrophilic surface: 109.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.