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ASINEX-ZINC00918231

 MMsINC code: MMs00219760
Type: Neutral
Formula: C23H22N2O5S2
SMILES:   s1cccc1CN(S(=O)(=O)c1ccc(OC)cc1)CC1=Cc2cc(OC)ccc2NC1=O
InChI:   InChI=1/C23H22N2O5S2/c1-29-18-5-8-21(9-6-18)32(27,28)25(15-20-4-3-11-31-20)14-17-12-16-13-19(30-2)7-10-22(16)24-23(17)26/h3-13H,14-15H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.57 g/mol  logS: -5.60801  SlogP: 4.2583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161979  Sterimol/B1: 2.09508  Sterimol/B2: 2.56964  Sterimol/B3: 5.97022
  Sterimol/B4: 13.3351  Sterimol/L: 15.2038 
 
 Surface and Volume Properties
  Accessible surface: 690.772  Positive charged surface: 423.973  Negative charged surface: 266.799  Volume: 416.5
  Hydrophobic surface: 573.831  Hydrophilic surface: 116.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.