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


ENAMINE-ZINC05163872

 MMsINC code: MMs01594104
Type: Neutral
Formula: C21H24N4O3S
SMILES:   S(=O)(=O)(N\N=C\c1c(n(nc1C)Cc1ccccc1)C)c1ccc(OCC)cc1
InChI:   InChI=1/C21H24N4O3S/c1-4-28-19-10-12-20(13-11-19)29(26,27)24-22-14-21-16(2)23-25(17(21)3)15-18-8-6-5-7-9-18/h5-14,24H,4,15H2,1-3H3/b22-14+

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)=121.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.514 g/mol  logS: -4.61496  SlogP: 3.52574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685025  Sterimol/B1: 2.4817  Sterimol/B2: 3.55865  Sterimol/B3: 5.3463
  Sterimol/B4: 9.40099  Sterimol/L: 19.4699 
 
 Surface and Volume Properties
  Accessible surface: 695.46  Positive charged surface: 416.541  Negative charged surface: 278.919  Volume: 386.5
  Hydrophobic surface: 531.563  Hydrophilic surface: 163.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules: no related molecules available.