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


ASINEX-ZINC00249392

 MMsINC code: MMs00099208
Type: Neutral
Formula: C12H11NO4S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(cc1)C(OC)=O
InChI:   InChI=1/C12H11NO4S2/c1-17-12(14)9-4-6-10(7-5-9)13-19(15,16)11-3-2-8-18-11/h2-8,13H,1H3

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)=52.8607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.355 g/mol  logS: -3.39346  SlogP: 2.3355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140354  Sterimol/B1: 3.54801  Sterimol/B2: 3.98194  Sterimol/B3: 4.43046
  Sterimol/B4: 5.18648  Sterimol/L: 13.9874 
 
 Surface and Volume Properties
  Accessible surface: 488.15  Positive charged surface: 254.138  Negative charged surface: 234.012  Volume: 247
  Hydrophobic surface: 362.787  Hydrophilic surface: 125.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.