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


OTAVA-ZINC01795937

 MMsINC code: MMs02564018
Type: Neutral
Formula: C12H14F3NO4S
SMILES:   S(=O)(=O)(NCCCCC(O)=O)c1ccccc1C(F)(F)F
InChI:   InChI=1/C12H14F3NO4S/c13-12(14,15)9-5-1-2-6-10(9)21(19,20)16-8-4-3-7-11(17)18/h1-2,5-6,16H,3-4,7-8H2,(H,17,18)

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)=13.2212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.307 g/mol  logS: -2.56071  SlogP: 2.5501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118156  Sterimol/B1: 2.79626  Sterimol/B2: 3.1758  Sterimol/B3: 5.46076
  Sterimol/B4: 6.02195  Sterimol/L: 14.744 
 
 Surface and Volume Properties
  Accessible surface: 501.407  Positive charged surface: 252.737  Negative charged surface: 248.671  Volume: 251.875
  Hydrophobic surface: 262.788  Hydrophilic surface: 238.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02564019
OTAVA-ZINC01795937