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


ENAMINE-ZINC03477874

 MMsINC code: MMs01464407
Type: Neutral
Formula: C16H11F2N3O2S
SMILES:   S(CC(=O)Nc1cc(F)c(F)cc1)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C16H11F2N3O2S/c17-12-7-6-11(8-13(12)18)19-14(22)9-24-16-21-20-15(23-16)10-4-2-1-3-5-10/h1-8H,9H2,(H,19,22)

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)=73.3175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.345 g/mol  logS: -7.56144  SlogP: 3.7456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00649581  Sterimol/B1: 2.50579  Sterimol/B2: 2.76722  Sterimol/B3: 3.64901
  Sterimol/B4: 3.91102  Sterimol/L: 20.7357 
 
 Surface and Volume Properties
  Accessible surface: 583.005  Positive charged surface: 272.494  Negative charged surface: 310.511  Volume: 291.25
  Hydrophobic surface: 429.781  Hydrophilic surface: 153.224
 
 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.