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


ENAMINE-ZINC03201075

 MMsINC code: MMs01304364
Type: Neutral
Formula: C25H28N4O5S
SMILES:   S(=O)(=O)(Nc1ccccc1OC)c1cc(ccc1)C(=O)N\N=C\c1ccc(N(CC)CC)cc1
O
InChI:   InChI=1/C25H28N4O5S/c1-4-29(5-2)20-14-13-19(23(30)16-20)17-26-27-25(31)18-9-8-10-21(15-18)35(32,33)28-22-11-6-7-12-24(22)34-3/h6-17,28,30H,4-5H2,1-3H3,(H,27,31)/b26-17+

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)=146.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.588 g/mol  logS: -5.47025  SlogP: 3.8117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704601  Sterimol/B1: 2.72935  Sterimol/B2: 5.07775  Sterimol/B3: 6.36441
  Sterimol/B4: 7.03539  Sterimol/L: 20.501 
 
 Surface and Volume Properties
  Accessible surface: 799.683  Positive charged surface: 513.106  Negative charged surface: 286.578  Volume: 460.625
  Hydrophobic surface: 554.356  Hydrophilic surface: 245.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.