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


ASINEX-ZINC00815754

 MMsINC code: MMs00178629
Type: Neutral
Formula: C17H24N2O4S
SMILES:   s1c(C(=O)NC2CCCC2)c(C)c(C(OCC)=O)c1NC(=O)CC
InChI:   InChI=1/C17H24N2O4S/c1-4-12(20)19-16-13(17(22)23-5-2)10(3)14(24-16)15(21)18-11-8-6-7-9-11/h11H,4-9H2,1-3H3,(H,18,21)(H,19,20)

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)=58.1568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.455 g/mol  logS: -3.88549  SlogP: 3.25412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052045  Sterimol/B1: 2.20945  Sterimol/B2: 3.66498  Sterimol/B3: 3.74957
  Sterimol/B4: 10.3033  Sterimol/L: 16.868 
 
 Surface and Volume Properties
  Accessible surface: 641.604  Positive charged surface: 433.002  Negative charged surface: 208.602  Volume: 332
  Hydrophobic surface: 504.877  Hydrophilic surface: 136.727
 
 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.