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


PUBCHEM-ZINC01079454

 MMsINC code: MMs02765752
Type: Neutral
Formula: C11H7F3N4O2S
SMILES:   S(c1ncc([N+](=O)[O-])cc1)c1nc(cc(n1)C)C(F)(F)F
InChI:   InChI=1/C11H7F3N4O2S/c1-6-4-8(11(12,13)14)17-10(16-6)21-9-3-2-7(5-15-9)18(19)20/h2-5H,1H3

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)=80.9247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.263 g/mol  logS: -5.10095  SlogP: 3.56972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127174  Sterimol/B1: 2.09086  Sterimol/B2: 2.51208  Sterimol/B3: 2.81592
  Sterimol/B4: 7.13213  Sterimol/L: 14.9615 
 
 Surface and Volume Properties
  Accessible surface: 474.754  Positive charged surface: 173.356  Negative charged surface: 301.398  Volume: 235
  Hydrophobic surface: 211.357  Hydrophilic surface: 263.397
 
 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.