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


ENAMINE-ZINC03415456

 MMsINC code: MMs01428473
Type: Neutral
Formula: C16H23N3O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)CCNC(=O)C)c1ccc(OC)cc1
InChI:   InChI=1/C16H23N3O5S/c1-13(20)17-8-7-16(21)18-9-11-19(12-10-18)25(22,23)15-5-3-14(24-2)4-6-15/h3-6H,7-12H2,1-2H3,(H,17,20)

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)=56.3835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.442 g/mol  logS: -1.62609  SlogP: 0.0543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709177  Sterimol/B1: 2.4178  Sterimol/B2: 3.77157  Sterimol/B3: 4.23008
  Sterimol/B4: 6.96565  Sterimol/L: 19.8128 
 
 Surface and Volume Properties
  Accessible surface: 621.963  Positive charged surface: 428.915  Negative charged surface: 193.048  Volume: 330.625
  Hydrophobic surface: 474.902  Hydrophilic surface: 147.061
 
 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.