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


ENAMINE-ZINC05127897

 MMsINC code: MMs01590858
Type: Tautomer
Formula: C16H10FNO3S
SMILES:   S\1\C(=C/c2cc(F)ccc2)\C(=O)N/C/1=C\C(=O)c1occc1
InChI:   InChI=1/C16H10FNO3S/c17-11-4-1-3-10(7-11)8-14-16(20)18-15(22-14)9-12(19)13-5-2-6-21-13/h1-9H,(H,18,20)/b14-8-,15-9-

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)=79.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.324 g/mol  logS: -5.42052  SlogP: 3.3469  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00893249  Sterimol/B1: 2.097  Sterimol/B2: 2.67188  Sterimol/B3: 3.13006
  Sterimol/B4: 7.90162  Sterimol/L: 16.9556 
 
 Surface and Volume Properties
  Accessible surface: 530.246  Positive charged surface: 247.584  Negative charged surface: 282.662  Volume: 268.875
  Hydrophobic surface: 392.834  Hydrophilic surface: 137.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01590857
ENAMINE-ZINC05127897