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


ASINEX-ZINC04914203

 MMsINC code: MMs00404274
Type: Neutral
Formula: C21H17NO4S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc(-c2c3c(ccc2O)cccc3)c(O)cc1C
InChI:   InChI=1/C21H17NO4S2/c1-13-11-19(24)16(12-17(13)22-28(25,26)20-7-4-10-27-20)21-15-6-3-2-5-14(15)8-9-18(21)23/h2-12,22-24H,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)=98.9193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.502 g/mol  logS: -6.75256  SlogP: 5.08872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171255  Sterimol/B1: 2.47721  Sterimol/B2: 3.74205  Sterimol/B3: 5.93322
  Sterimol/B4: 8.27056  Sterimol/L: 15.2565 
 
 Surface and Volume Properties
  Accessible surface: 605.063  Positive charged surface: 295.139  Negative charged surface: 301.696  Volume: 358.125
  Hydrophobic surface: 470.59  Hydrophilic surface: 134.473
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.