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


IFLAB-ZINC01269267

 MMsINC code: MMs01984000
Type: Neutral
Formula: C15H8F3NO2S2
SMILES:   S1\C(=C/c2oc(cc2)-c2cc(ccc2)C(F)(F)F)\C(=S)NC1=O
InChI:   InChI=1/C15H8F3NO2S2/c16-15(17,18)9-3-1-2-8(6-9)11-5-4-10(21-11)7-12-13(22)19-14(20)23-12/h1-7H,(H,19,20,22)/b12-7-

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)=49.0508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.36 g/mol  logS: -7.54724  SlogP: 5.4016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0069721  Sterimol/B1: 2.33258  Sterimol/B2: 2.81324  Sterimol/B3: 4.34611
  Sterimol/B4: 6.49378  Sterimol/L: 15.2935 
 
 Surface and Volume Properties
  Accessible surface: 527.7  Positive charged surface: 177.311  Negative charged surface: 350.389  Volume: 277.625
  Hydrophobic surface: 241.762  Hydrophilic surface: 285.938
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.