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ASINEX-ZINC01051281

 MMsINC code: MMs00228167
Type: Neutral
Formula: C20H20N2O4S2
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc(S(=O)(=O)NCc2ccccc2)ccc1
InChI:   InChI=1/C20H20N2O4S2/c23-27(24,21-15-17-8-3-1-4-9-17)19-12-7-13-20(14-19)28(25,26)22-16-18-10-5-2-6-11-18/h1-14,21-22H,15-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.1586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.522 g/mol  logS: -4.59664  SlogP: 3.1764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722172  Sterimol/B1: 3.18481  Sterimol/B2: 4.45403  Sterimol/B3: 5.46789
  Sterimol/B4: 7.63426  Sterimol/L: 19.9554 
 
 Surface and Volume Properties
  Accessible surface: 682.476  Positive charged surface: 335.285  Negative charged surface: 347.191  Volume: 371.75
  Hydrophobic surface: 518.23  Hydrophilic surface: 164.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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
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Ions/Tautomers related molecules: no related molecules available.