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


KEYORGANICS-ZINC03997511

 MMsINC code: MMs02114475
Type: Neutral
Formula: C17H13NO5S2
SMILES:   s1ccc(Oc2ccccc2NS(=O)(=O)c2ccccc2)c1C(O)=O
InChI:   InChI=1/C17H13NO5S2/c19-17(20)16-15(10-11-24-16)23-14-9-5-4-8-13(14)18-25(21,22)12-6-2-1-3-7-12/h1-11,18H,(H,19,20)

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)=61.7581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.425 g/mol  logS: -4.6055  SlogP: 4.0394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196393  Sterimol/B1: 3.07836  Sterimol/B2: 4.06718  Sterimol/B3: 5.73706
  Sterimol/B4: 7.20689  Sterimol/L: 13.8095 
 
 Surface and Volume Properties
  Accessible surface: 560.359  Positive charged surface: 254.511  Negative charged surface: 305.848  Volume: 313.75
  Hydrophobic surface: 403.907  Hydrophilic surface: 156.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02114476
KEYORGANICS-ZINC03997511