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


NCID-ZINC01697252

 MMsINC code: MMs02327863
Type: Neutral
Formula: C10H8F7N3O2S
SMILES:   S(=O)(=O)(NNC(=N)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChI:   InChI=1/C10H8F7N3O2S/c11-8(12,9(13,14)10(15,16)17)7(18)19-20-23(21,22)6-4-2-1-3-5-6/h1-5,20H,(H2,18,19)

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)=100.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.245 g/mol  logS: -4.48042  SlogP: 3.53937  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108934  Sterimol/B1: 2.4239  Sterimol/B2: 3.18052  Sterimol/B3: 3.76248
  Sterimol/B4: 6.73427  Sterimol/L: 13.1874 
 
 Surface and Volume Properties
  Accessible surface: 489.799  Positive charged surface: 137.589  Negative charged surface: 352.21  Volume: 242.875
  Hydrophobic surface: 175.618  Hydrophilic surface: 314.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.