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


OAKWOOD-ZINC04243674

 MMsINC code: MMs02548902
Type: Tautomer
Formula: C9H5F5O2S
SMILES:   s1cccc1C(=O)\C=C(\O)/C(F)(F)C(F)(F)F
InChI:   InChI=1/C9H5F5O2S/c10-8(11,9(12,13)14)7(16)4-5(15)6-2-1-3-17-6/h1-4,16H/b7-4+

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)=83.8106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.193 g/mol  logS: -3.46269  SlogP: 4.4101  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0240982  Sterimol/B1: 2.59452  Sterimol/B2: 2.69354  Sterimol/B3: 2.99675
  Sterimol/B4: 4.27399  Sterimol/L: 12.6079 
 
 Surface and Volume Properties
  Accessible surface: 397.754  Positive charged surface: 98.2227  Negative charged surface: 299.531  Volume: 185.75
  Hydrophobic surface: 203.205  Hydrophilic surface: 194.549
 
 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:  
   
Parent related molecule:


MMs02548898
OAKWOOD-ZINC04243674