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


ENAMINE-ZINC03547659

 MMsINC code: MMs01501646
Type: Neutral
Formula: C17H16N2OS
SMILES:   s1cc(nc1-c1ccccc1)-c1[nH]c(C)c(C(=O)C)c1C
InChI:   InChI=1/C17H16N2OS/c1-10-15(12(3)20)11(2)18-16(10)14-9-21-17(19-14)13-7-5-4-6-8-13/h4-9,18H,1-3H3

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)=64.5796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.394 g/mol  logS: -4.5335  SlogP: 4.62464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281602  Sterimol/B1: 2.57122  Sterimol/B2: 3.3282  Sterimol/B3: 3.93155
  Sterimol/B4: 6.4645  Sterimol/L: 15.5236 
 
 Surface and Volume Properties
  Accessible surface: 542.177  Positive charged surface: 277.468  Negative charged surface: 264.709  Volume: 290.5
  Hydrophobic surface: 468.022  Hydrophilic surface: 74.155
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.