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


ENAMINE-ZINC06114838

 MMsINC code: MMs01658388
Type: Neutral
Formula: C19H22N2O4S
SMILES:   s1cccc1C(=O)Nc1cc(ccc1)C(OCC(=O)NC(CCC)C)=O
InChI:   InChI=1/C19H22N2O4S/c1-3-6-13(2)20-17(22)12-25-19(24)14-7-4-8-15(11-14)21-18(23)16-9-5-10-26-16/h4-5,7-11,13H,3,6,12H2,1-2H3,(H,20,22)(H,21,23)/t13-/m0/s1

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)=66.2076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.461 g/mol  logS: -5.08725  SlogP: 3.462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357688  Sterimol/B1: 2.50755  Sterimol/B2: 2.62751  Sterimol/B3: 5.73714
  Sterimol/B4: 7.68734  Sterimol/L: 21.8715 
 
 Surface and Volume Properties
  Accessible surface: 682.607  Positive charged surface: 391.378  Negative charged surface: 291.229  Volume: 354.125
  Hydrophobic surface: 521.141  Hydrophilic surface: 161.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.