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


ENAMINE-ZINC03412441

 MMsINC code: MMs01426650
Type: Neutral
Formula: C19H15FN2O3S2
SMILES:   s1cc(nc1SCC(=O)NCc1cc2OCOc2cc1)-c1ccc(F)cc1
InChI:   InChI=1/C19H15FN2O3S2/c20-14-4-2-13(3-5-14)15-9-26-19(22-15)27-10-18(23)21-8-12-1-6-16-17(7-12)25-11-24-16/h1-7,9H,8,10-11H2,(H,21,23)

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)=71.6516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.47 g/mol  logS: -6.46338  SlogP: 4.3528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215665  Sterimol/B1: 3.11343  Sterimol/B2: 3.41027  Sterimol/B3: 4.40106
  Sterimol/B4: 4.98608  Sterimol/L: 22.7025 
 
 Surface and Volume Properties
  Accessible surface: 657.405  Positive charged surface: 349.567  Negative charged surface: 307.838  Volume: 347.5
  Hydrophobic surface: 494.797  Hydrophilic surface: 162.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.