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


OTAVA-ZINC01891102

 MMsINC code: MMs02564933
Type: Neutral
Formula: C12H15F3N2O2S
SMILES:   S(=O)(=O)(\N=C(\N(CC)CC)/C(F)(F)F)c1ccccc1
InChI:   InChI=1/C12H15F3N2O2S/c1-3-17(4-2)11(12(13,14)15)16-20(18,19)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3/b16-11-

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)=104.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.324 g/mol  logS: -3.53625  SlogP: 3.0978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16803  Sterimol/B1: 2.66155  Sterimol/B2: 2.7034  Sterimol/B3: 5.60293
  Sterimol/B4: 6.25196  Sterimol/L: 13.4102 
 
 Surface and Volume Properties
  Accessible surface: 473.436  Positive charged surface: 225.939  Negative charged surface: 247.498  Volume: 253.375
  Hydrophobic surface: 295.407  Hydrophilic surface: 178.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.