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


PUBCHEM-ZINC02764587

 MMsINC code: MMs02919715
Type: Neutral
Formula: C15H15NO3S
SMILES:   s1c(NC(=O)c2cc(ccc2)C)c(cc1C)C(OC)=O
InChI:   InChI=1/C15H15NO3S/c1-9-5-4-6-11(7-9)13(17)16-14-12(15(18)19-3)8-10(2)20-14/h4-8H,1-3H3,(H,16,17)

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)=63.0625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.355 g/mol  logS: -4.48892  SlogP: 3.40384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00897824  Sterimol/B1: 2.51225  Sterimol/B2: 2.51351  Sterimol/B3: 4.57818
  Sterimol/B4: 6.54126  Sterimol/L: 14.9766 
 
 Surface and Volume Properties
  Accessible surface: 531.012  Positive charged surface: 319.672  Negative charged surface: 211.34  Volume: 271.75
  Hydrophobic surface: 467.492  Hydrophilic surface: 63.52
 
 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.