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


ENAMINE-ZINC03556233

 MMsINC code: MMs01506524
Type: Neutral
Formula: C21H24N2O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)Nc1cc2CCCc2cc1
InChI:   InChI=1/C21H24N2O4S/c1-15-5-6-18(14-20(15)28(25,26)23-9-11-27-12-10-23)21(24)22-19-8-7-16-3-2-4-17(16)13-19/h5-8,13-14H,2-4,9-12H2,1H3,(H,22,24)

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)=112.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.499 g/mol  logS: -5.0814  SlogP: 2.75686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455851  Sterimol/B1: 2.9317  Sterimol/B2: 3.42964  Sterimol/B3: 4.51043
  Sterimol/B4: 6.89028  Sterimol/L: 19.4105 
 
 Surface and Volume Properties
  Accessible surface: 649.421  Positive charged surface: 423.656  Negative charged surface: 225.765  Volume: 366.375
  Hydrophobic surface: 547.826  Hydrophilic surface: 101.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.