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


APOLLO-ZINC04255672

 MMsINC code: MMs00057109
Type: Neutral
Formula: C7H3F3N2O7S
SMILES:   S(O)(=O)(=O)c1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C7H3F3N2O7S/c8-7(9,10)3-1-4(11(13)14)6(20(17,18)19)5(2-3)12(15)16/h1-2H,(H,17,18,19)

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)=56.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.168 g/mol  logS: -4.07196  SlogP: 1.5143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606422  Sterimol/B1: 2.82464  Sterimol/B2: 3.18481  Sterimol/B3: 4.21616
  Sterimol/B4: 6.12706  Sterimol/L: 10.9717 
 
 Surface and Volume Properties
  Accessible surface: 403.145  Positive charged surface: 76.9124  Negative charged surface: 326.233  Volume: 187.75
  Hydrophobic surface: 69.5087  Hydrophilic surface: 333.6363
 
 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


MMs00057110
APOLLO-ZINC04255672