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


CHEMBLOCK-ZINC02601311

 MMsINC code: MMs00533149
Type: Tautomer
Formula: C15H16F3NO6S
SMILES:   S(=O)(=O)(NC(\C(=C(/O)\C)\C(=O)C)(C(OC)=O)C(F)(F)F)c1ccccc1
InChI:   InChI=1/C15H16F3NO6S/c1-9(20)12(10(2)21)14(13(22)25-3,15(16,17)18)19-26(23,24)11-7-5-4-6-8-11/h4-8,19-20H,1-3H3/b12-9+/t14-/m0/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)=116.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.354 g/mol  logS: -3.24958  SlogP: 2.2799  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.210943  Sterimol/B1: 2.92767  Sterimol/B2: 3.00443  Sterimol/B3: 4.47158
  Sterimol/B4: 6.61344  Sterimol/L: 12.6637 
 
 Surface and Volume Properties
  Accessible surface: 493.661  Positive charged surface: 251.12  Negative charged surface: 242.541  Volume: 302.625
  Hydrophobic surface: 315.424  Hydrophilic surface: 178.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:  
   
Parent related molecule:


MMs00533147
CHEMBLOCK-ZINC02601311