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


PUBCHEM-ZINC06825619

 MMsINC code: MMs03869855
Type: Neutral
Formula: C13H11FN2O2S2
SMILES:   s1c(NC(=S)Nc2ccc(F)cc2)c(cc1C)C(O)=O
InChI:   InChI=1/C13H11FN2O2S2/c1-7-6-10(12(17)18)11(20-7)16-13(19)15-9-4-2-8(14)3-5-9/h2-6H,1H3,(H,17,18)(H2,15,16,19)

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)=137.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.373 g/mol  logS: -5.01147  SlogP: 3.70272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275292  Sterimol/B1: 2.22711  Sterimol/B2: 2.46124  Sterimol/B3: 3.28481
  Sterimol/B4: 7.60161  Sterimol/L: 14.9754 
 
 Surface and Volume Properties
  Accessible surface: 502.433  Positive charged surface: 254.791  Negative charged surface: 247.642  Volume: 257.875
  Hydrophobic surface: 342.478  Hydrophilic surface: 159.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03869856
PUBCHEM-ZINC06825619