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


ENAMINE-ZINC04218471

 MMsINC code: MMs01535423
Type: Neutral
Formula: C19H17NO2S
SMILES:   s1c(cc(N)c1C(OCC)=O)-c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C19H17NO2S/c1-2-22-19(21)18-16(20)12-17(23-18)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-12H,2,20H2,1H3

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)=78.0501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.416 g/mol  logS: -6.44293  SlogP: 4.841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00315354  Sterimol/B1: 1.969  Sterimol/B2: 2.37564  Sterimol/B3: 2.37625
  Sterimol/B4: 7.81151  Sterimol/L: 19.5534 
 
 Surface and Volume Properties
  Accessible surface: 590.525  Positive charged surface: 318.585  Negative charged surface: 259.482  Volume: 314
  Hydrophobic surface: 483.105  Hydrophilic surface: 107.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.