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


CHEMDIV-ZINC01839164

 MMsINC code: MMs00868939
Type: Neutral
Formula: C18H19NO5S
SMILES:   S(=O)(=O)(NCC(OCC(=O)c1cc(ccc1C)C)=O)c1ccccc1
InChI:   InChI=1/C18H19NO5S/c1-13-8-9-14(2)16(10-13)17(20)12-24-18(21)11-19-25(22,23)15-6-4-3-5-7-15/h3-10,19H,11-12H2,1-2H3

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)=66.3015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.418 g/mol  logS: -4.67812  SlogP: 2.00784  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0396605  Sterimol/B1: 2.0583  Sterimol/B2: 3.28337  Sterimol/B3: 5.13164
  Sterimol/B4: 7.47808  Sterimol/L: 18.1754 
 
 Surface and Volume Properties
  Accessible surface: 621.671  Positive charged surface: 344.474  Negative charged surface: 277.196  Volume: 326
  Hydrophobic surface: 468.413  Hydrophilic surface: 153.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.