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


ASINEX-ZINC00781573

 MMsINC code: MMs00161337
Type: Neutral
Formula: C23H17N3O5S2
SMILES:   S(=O)(=O)(Nc1ccccc1)c1cc(S(=O)(=O)Nc2ccccc2)c2NC(=O)c3c2c1cc
c3
InChI:   InChI=1/C23H17N3O5S2/c27-23-18-13-7-12-17-19(32(28,29)25-15-8-3-1-4-9-15)14-20(22(24-23)21(17)18)33(30,31)26-16-10-5-2-6-11-16/h1-14,25-26H,(H,24,27)

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)=82.7708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.537 g/mol  logS: -6.91093  SlogP: 4.0071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24723  Sterimol/B1: 3.33116  Sterimol/B2: 3.65211  Sterimol/B3: 6.82254
  Sterimol/B4: 8.6151  Sterimol/L: 14.7489 
 
 Surface and Volume Properties
  Accessible surface: 669.516  Positive charged surface: 325.597  Negative charged surface: 337.704  Volume: 399.375
  Hydrophobic surface: 452.358  Hydrophilic surface: 217.158
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.