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


PUBCHEM-ZINC05791032

 MMsINC code: MMs03387151
Type: Neutral
Formula: C17H17NO3S
SMILES:   s1c(NC(=O)\C=C/c2ccccc2)c(cc1C)C(OCC)=O
InChI:   InChI=1/C17H17NO3S/c1-3-21-17(20)14-11-12(2)22-16(14)18-15(19)10-9-13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H,18,19)/b10-9-

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)=81.5561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.393 g/mol  logS: -4.84803  SlogP: 3.88512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323104  Sterimol/B1: 3.19233  Sterimol/B2: 3.32143  Sterimol/B3: 3.85215
  Sterimol/B4: 7.13991  Sterimol/L: 17.1807 
 
 Surface and Volume Properties
  Accessible surface: 579.825  Positive charged surface: 350.06  Negative charged surface: 229.764  Volume: 300.25
  Hydrophobic surface: 500.811  Hydrophilic surface: 79.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.