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


CHEMBLOCK-ZINC00462507

 MMsINC code: MMs00504712
Type: Ionized
Formula: C16H15FNO4S-
SMILES:   S(=O)(=O)(N(Cc1ccccc1F)CC(=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C16H16FNO4S/c1-12-6-8-14(9-7-12)23(21,22)18(11-16(19)20)10-13-4-2-3-5-15(13)17/h2-9H,10-11H2,1H3,(H,19,20)/p-1

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)=46.5656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.363 g/mol  logS: -4.09153  SlogP: 1.34132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14948  Sterimol/B1: 2.56685  Sterimol/B2: 3.77291  Sterimol/B3: 5.15113
  Sterimol/B4: 6.18238  Sterimol/L: 15.6616 
 
 Surface and Volume Properties
  Accessible surface: 524.262  Positive charged surface: 258.68  Negative charged surface: 265.582  Volume: 293.625
  Hydrophobic surface: 408.145  Hydrophilic surface: 116.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00504711
CHEMBLOCK-ZINC00462507