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


APOLLO-ZINC00078240

 MMsINC code: MMs00042405
Type: Neutral
Formula: C9H6F3NO4S
SMILES:   S(CC(O)=O)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C9H6F3NO4S/c10-9(11,12)5-1-2-7(18-4-8(14)15)6(3-5)13(16)17/h1-3H,4H2,(H,14,15)

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)=78.5628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.21 g/mol  logS: -4.2489  SlogP: 3.1018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184125  Sterimol/B1: 2.54902  Sterimol/B2: 2.63763  Sterimol/B3: 2.63851
  Sterimol/B4: 6.77678  Sterimol/L: 13.4444 
 
 Surface and Volume Properties
  Accessible surface: 419.105  Positive charged surface: 139.425  Negative charged surface: 279.68  Volume: 199
  Hydrophobic surface: 121.025  Hydrophilic surface: 298.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00042406
APOLLO-ZINC00078240