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


ENAMINE-ZINC06114765

 MMsINC code: MMs01658348
Type: Neutral
Formula: C21H24N2O4S
SMILES:   s1cccc1C(=O)Nc1cc(ccc1)C(OCC(=O)NCC1CCCCC1)=O
InChI:   InChI=1/C21H24N2O4S/c24-19(22-13-15-6-2-1-3-7-15)14-27-21(26)16-8-4-9-17(12-16)23-20(25)18-10-5-11-28-18/h4-5,8-12,15H,1-3,6-7,13-14H2,(H,22,24)(H,23,25)

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)=69.9138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.499 g/mol  logS: -5.89021  SlogP: 3.8537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148702  Sterimol/B1: 2.5595  Sterimol/B2: 3.06975  Sterimol/B3: 3.20813
  Sterimol/B4: 8.28605  Sterimol/L: 23.3754 
 
 Surface and Volume Properties
  Accessible surface: 709.946  Positive charged surface: 429.73  Negative charged surface: 280.216  Volume: 377.75
  Hydrophobic surface: 584.866  Hydrophilic surface: 125.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.