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


PUBCHEM-ZINC06378968

 MMsINC code: MMs03692266
Type: Neutral
Formula: C13H16F3N3O2S2
SMILES:   S(Cc1ccc(cc1)C(F)(F)F)C1=NCCN1S(=O)(=O)N(C)C
InChI:   InChI=1/C13H16F3N3O2S2/c1-18(2)23(20,21)19-8-7-17-12(19)22-9-10-3-5-11(6-4-10)13(14,15)16/h3-6H,7-9H2,1-2H3

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)=6.96525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.416 g/mol  logS: -3.76898  SlogP: 2.9945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706522  Sterimol/B1: 2.48095  Sterimol/B2: 3.33761  Sterimol/B3: 4.06355
  Sterimol/B4: 7.91081  Sterimol/L: 15.6638 
 
 Surface and Volume Properties
  Accessible surface: 560.801  Positive charged surface: 335.324  Negative charged surface: 225.477  Volume: 296.375
  Hydrophobic surface: 373.459  Hydrophilic surface: 187.342
 
 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.