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


ENAMINE-ZINC03250810

 MMsINC code: MMs01330550
Type: Neutral
Formula: C16H11FN2O3S
SMILES:   S(Cc1ccc(F)cc1)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C16H11FN2O3S/c17-12-4-1-10(2-5-12)8-23-16-19-18-15(22-16)11-3-6-13-14(7-11)21-9-20-13/h1-7H,8-9H2

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)=61.1197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.339 g/mol  logS: -6.99303  SlogP: 4.1631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296693  Sterimol/B1: 2.43647  Sterimol/B2: 3.36034  Sterimol/B3: 4.23826
  Sterimol/B4: 4.87669  Sterimol/L: 20.0215 
 
 Surface and Volume Properties
  Accessible surface: 561.969  Positive charged surface: 296.546  Negative charged surface: 265.423  Volume: 280.125
  Hydrophobic surface: 395.482  Hydrophilic surface: 166.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.