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


ANALYTICONDISCOVERY-ZINC04270681

 MMsINC code: MMs00035041
Type: Neutral
Formula: C14H18N2O5S
SMILES:   s1cccc1C(=O)N1CC(N(CC1)C(=O)COC)C(OC)=O
InChI:   InChI=1/C14H18N2O5S/c1-20-9-12(17)16-6-5-15(8-10(16)14(19)21-2)13(18)11-4-3-7-22-11/h3-4,7,10H,5-6,8-9H2,1-2H3/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)=130.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.373 g/mol  logS: -1.99792  SlogP: 0.2205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555526  Sterimol/B1: 3.29933  Sterimol/B2: 3.43468  Sterimol/B3: 4.15496
  Sterimol/B4: 7.20039  Sterimol/L: 16.2583 
 
 Surface and Volume Properties
  Accessible surface: 552.444  Positive charged surface: 385.118  Negative charged surface: 167.326  Volume: 289.625
  Hydrophobic surface: 460.707  Hydrophilic surface: 91.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.