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


ENAMINE-ZINC03303453

 MMsINC code: MMs01359796
Type: Neutral
Formula: C17H15NO5S
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)C)c1ccc(cc1)\C=C\C(O)=O
InChI:   InChI=1/C17H15NO5S/c1-12(19)15-4-2-3-5-16(15)18-24(22,23)14-9-6-13(7-10-14)8-11-17(20)21/h2-11,18H,1H3,(H,20,21)/b11-8+

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)=59.6286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.375 g/mol  logS: -3.83421  SlogP: 2.7878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23135  Sterimol/B1: 2.40237  Sterimol/B2: 3.87575  Sterimol/B3: 6.75587
  Sterimol/B4: 7.38206  Sterimol/L: 14.7636 
 
 Surface and Volume Properties
  Accessible surface: 561.42  Positive charged surface: 276.746  Negative charged surface: 284.673  Volume: 302.375
  Hydrophobic surface: 358.848  Hydrophilic surface: 202.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01359797
ENAMINE-ZINC03303453