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


PUBCHEM-ZINC00525332

 MMsINC code: MMs02699747
Type: Neutral
Formula: C11H8FN3OS2
SMILES:   s1ccnc1NC(=S)NC(=O)c1ccc(F)cc1
InChI:   InChI=1/C11H8FN3OS2/c12-8-3-1-7(2-4-8)9(16)14-10(17)15-11-13-5-6-18-11/h1-6H,(H2,13,14,15,16,17)

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)=134.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.335 g/mol  logS: -4.58471  SlogP: 2.409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000431275  Sterimol/B1: 2.20382  Sterimol/B2: 2.46218  Sterimol/B3: 2.88841
  Sterimol/B4: 5.23257  Sterimol/L: 16.035 
 
 Surface and Volume Properties
  Accessible surface: 452.148  Positive charged surface: 223.099  Negative charged surface: 229.049  Volume: 227.375
  Hydrophobic surface: 317.42  Hydrophilic surface: 134.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.