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


NCID-ZINC04748173

 MMsINC code: MMs02400203
Type: Neutral
Formula: C17H23NO5S
SMILES:   S(CCC(NC(=O)c1ccccc1)C(OCC)=O)CC(OCC)=O
InChI:   InChI=1/C17H23NO5S/c1-3-22-15(19)12-24-11-10-14(17(21)23-4-2)18-16(20)13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3,(H,18,20)/t14-/m0/s1

Download   format file 
Drug Similarity  |  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)=66.4923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.439 g/mol  logS: -4.19542  SlogP: 2.0345  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0451185  Sterimol/B1: 3.1514  Sterimol/B2: 4.00966  Sterimol/B3: 7.08727
  Sterimol/B4: 8.13403  Sterimol/L: 17.1945 
 
 Surface and Volume Properties
  Accessible surface: 681.655  Positive charged surface: 436.574  Negative charged surface: 245.081  Volume: 339.625
  Hydrophobic surface: 504.074  Hydrophilic surface: 177.581
 
 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.