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


PUBCHEM-ZINC03658892

 MMsINC code: MMs03035587
Type: Ionized
Formula: C15H12NO5S-
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)C)c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C15H13NO5S/c1-10(17)11-5-7-13(8-6-11)16-22(20,21)14-4-2-3-12(9-14)15(18)19/h2-9,16H,1H3,(H,18,19)/p-1

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)=40.6372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.329 g/mol  logS: -3.58884  SlogP: 1.0535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263712  Sterimol/B1: 3.33436  Sterimol/B2: 3.81389  Sterimol/B3: 4.85993
  Sterimol/B4: 6.33882  Sterimol/L: 12.5364 
 
 Surface and Volume Properties
  Accessible surface: 510.722  Positive charged surface: 230.041  Negative charged surface: 280.68  Volume: 272.25
  Hydrophobic surface: 294.858  Hydrophilic surface: 215.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs03035586
PUBCHEM-ZINC03658892