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


ENAMINE-ZINC03269555

 MMsINC code: MMs01341628
Type: Tautomer
Formula: C19H19N3O3S
SMILES:   S(CC(O)=O)c1nnc(n1CCc1ccccc1)-c1ccc(OC)cc1
InChI:   InChI=1/C19H19N3O3S/c1-25-16-9-7-15(8-10-16)18-20-21-19(26-13-17(23)24)22(18)12-11-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H,23,24)

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)=83.2186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.445 g/mol  logS: -6.06178  SlogP: 3.63947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196493  Sterimol/B1: 2.6043  Sterimol/B2: 3.04422  Sterimol/B3: 3.73886
  Sterimol/B4: 9.52833  Sterimol/L: 18.1916 
 
 Surface and Volume Properties
  Accessible surface: 622.562  Positive charged surface: 365.31  Negative charged surface: 257.252  Volume: 343.25
  Hydrophobic surface: 448.325  Hydrophilic surface: 174.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs01341627
ENAMINE-ZINC03269555