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


ASINEX-ZINC00087757

 MMsINC code: MMs00072660
Type: Neutral
Formula: C16H21NO4S
SMILES:   s1c2CC(CCc2c(C(OC)=O)c1NC(=O)C1OCCC1)C
InChI:   InChI=1/C16H21NO4S/c1-9-5-6-10-12(8-9)22-15(13(10)16(19)20-2)17-14(18)11-4-3-7-21-11/h9,11H,3-8H2,1-2H3,(H,17,18)/t9-,11-/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)=80.0227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.413 g/mol  logS: -4.23276  SlogP: 2.77694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410395  Sterimol/B1: 2.42764  Sterimol/B2: 2.86094  Sterimol/B3: 3.77915
  Sterimol/B4: 8.04797  Sterimol/L: 16.2487 
 
 Surface and Volume Properties
  Accessible surface: 571.189  Positive charged surface: 419.453  Negative charged surface: 151.735  Volume: 301.625
  Hydrophobic surface: 472.607  Hydrophilic surface: 98.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.