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


ASINEX-ZINC00851187

 MMsINC code: MMs00192597
Type: Neutral
Formula: C17H22N2O5S
SMILES:   S1CC(NC(=O)C1CC(=O)Nc1ccc(OCC)cc1)C(OCC)=O
InChI:   InChI=1/C17H22N2O5S/c1-3-23-12-7-5-11(6-8-12)18-15(20)9-14-16(21)19-13(10-25-14)17(22)24-4-2/h5-8,13-14H,3-4,9-10H2,1-2H3,(H,18,20)(H,19,21)/t13-,14+/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)=96.5355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.438 g/mol  logS: -3.89515  SlogP: 1.5772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497457  Sterimol/B1: 3.29569  Sterimol/B2: 3.87582  Sterimol/B3: 4.63955
  Sterimol/B4: 6.66528  Sterimol/L: 20.3897 
 
 Surface and Volume Properties
  Accessible surface: 649.623  Positive charged surface: 444.006  Negative charged surface: 205.617  Volume: 334.75
  Hydrophobic surface: 448.502  Hydrophilic surface: 201.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.