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


ASINEX-ZINC00091629

 MMsINC code: MMs00073427
Type: Neutral
Formula: C15H19NO4S
SMILES:   s1c2c(CCCC2)c(C(OC)=O)c1NC(=O)C1OCCC1
InChI:   InChI=1/C15H19NO4S/c1-19-15(18)12-9-5-2-3-7-11(9)21-14(12)16-13(17)10-6-4-8-20-10/h10H,2-8H2,1H3,(H,16,17)/t10-/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)=75.5725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.386 g/mol  logS: -3.71754  SlogP: 2.53094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443004  Sterimol/B1: 2.02824  Sterimol/B2: 3.06972  Sterimol/B3: 3.6461
  Sterimol/B4: 8.94324  Sterimol/L: 15.1858 
 
 Surface and Volume Properties
  Accessible surface: 542.151  Positive charged surface: 399.718  Negative charged surface: 142.434  Volume: 283.875
  Hydrophobic surface: 464.022  Hydrophilic surface: 78.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.