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


ENAMINE-ZINC02655615

 MMsINC code: MMs01278638
Type: Ionized
Formula: C19H16F3N2O5S-
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)c1ccccc1C(=O)[O-])c1cc(ccc1)C(F)(F)
F
InChI:   InChI=1/C19H17F3N2O5S/c20-19(21,22)13-4-3-5-14(12-13)30(28,29)24-10-8-23(9-11-24)17(25)15-6-1-2-7-16(15)18(26)27/h1-7,12H,8-11H2,(H,26,27)/p-1

Download   format file 
Drug Similarity  |  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)=66.3965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.406 g/mol  logS: -4.56816  SlogP: 1.5271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103793  Sterimol/B1: 4.2241  Sterimol/B2: 4.34794  Sterimol/B3: 4.71472
  Sterimol/B4: 5.52014  Sterimol/L: 17.4009 
 
 Surface and Volume Properties
  Accessible surface: 627.341  Positive charged surface: 271.61  Negative charged surface: 355.731  Volume: 355.125
  Hydrophobic surface: 364.179  Hydrophilic surface: 263.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs01278637
ENAMINE-ZINC02655615