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


ASINEX-ZINC00042938

 MMsINC code: MMs00063146
Type: Neutral
Formula: C16H23NO5S
SMILES:   s1c(C(OCC)=O)c(C)c(C(OCC)=O)c1NC(=O)C(C)(C)C
InChI:   InChI=1/C16H23NO5S/c1-7-21-13(18)10-9(3)11(14(19)22-8-2)23-12(10)17-15(20)16(4,5)6/h7-8H2,1-6H3,(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)=72.9268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.428 g/mol  logS: -3.89592  SlogP: 3.39452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715471  Sterimol/B1: 2.23743  Sterimol/B2: 2.31582  Sterimol/B3: 4.86895
  Sterimol/B4: 10.5797  Sterimol/L: 15.3104 
 
 Surface and Volume Properties
  Accessible surface: 622.476  Positive charged surface: 401.287  Negative charged surface: 221.189  Volume: 323.25
  Hydrophobic surface: 447.295  Hydrophilic surface: 175.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.