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


PUBCHEM-ZINC04281408

 MMsINC code: MMs03110650
Type: Neutral
Formula: C15H15NO3S
SMILES:   s1ccc(C(OCC)=O)c1NC(=O)c1ccc(cc1)C
InChI:   InChI=1/C15H15NO3S/c1-3-19-15(18)12-8-9-20-14(12)16-13(17)11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3,(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)=58.7589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.355 g/mol  logS: -4.50274  SlogP: 3.48552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00814428  Sterimol/B1: 2.383  Sterimol/B2: 2.51029  Sterimol/B3: 2.56028
  Sterimol/B4: 8.18951  Sterimol/L: 16.0034 
 
 Surface and Volume Properties
  Accessible surface: 535.443  Positive charged surface: 302.907  Negative charged surface: 232.536  Volume: 270.5
  Hydrophobic surface: 453.262  Hydrophilic surface: 82.181
 
 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.