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


ENAMINE-ZINC02642933

 MMsINC code: MMs01270050
Type: Neutral
Formula: C16H15NO5S
SMILES:   S(=O)(=O)(Nc1ccccc1C(OC)=O)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C16H15NO5S/c1-11(18)12-7-9-13(10-8-12)23(20,21)17-15-6-4-3-5-14(15)16(19)22-2/h3-10,17H,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)=71.6662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.364 g/mol  logS: -3.74072  SlogP: 2.4766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280415  Sterimol/B1: 2.38614  Sterimol/B2: 4.61081  Sterimol/B3: 5.82435
  Sterimol/B4: 7.31803  Sterimol/L: 13.7541 
 
 Surface and Volume Properties
  Accessible surface: 542.145  Positive charged surface: 312.661  Negative charged surface: 229.485  Volume: 290.75
  Hydrophobic surface: 400.507  Hydrophilic surface: 141.638
 
 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.