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


CHEMBRIDGE-ZINC00072215

 MMsINC code: MMs00586085
Type: Neutral
Formula: C13H14F3NO4S
SMILES:   S(CC(OC(CC)C)=O)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C13H14F3NO4S/c1-3-8(2)21-12(18)7-22-11-5-4-9(13(14,15)16)6-10(11)17(19)20/h4-6,8H,3,7H2,1-2H3/t8-/m1/s1

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)=89.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.318 g/mol  logS: -5.51742  SlogP: 4.3589  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0556389  Sterimol/B1: 2.19799  Sterimol/B2: 2.92101  Sterimol/B3: 5.38738
  Sterimol/B4: 6.3811  Sterimol/L: 16.0594 
 
 Surface and Volume Properties
  Accessible surface: 541.945  Positive charged surface: 240.105  Negative charged surface: 301.84  Volume: 270.125
  Hydrophobic surface: 272.184  Hydrophilic surface: 269.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.