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ASINEX-ZINC00917069

 MMsINC code: MMs00219028
Type: Neutral
Formula: C24H22N2O6S2
SMILES:   s1cccc1CN(S(=O)(=O)c1ccccc1C(OC)=O)CC1=Cc2c(NC1=O)cc(OC)cc2
InChI:   InChI=1/C24H22N2O6S2/c1-31-18-10-9-16-12-17(23(27)25-21(16)13-18)14-26(15-19-6-5-11-33-19)34(29,30)22-8-4-3-7-20(22)24(28)32-2/h3-13H,14-15H2,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.58 g/mol  logS: -5.93936  SlogP: 4.0363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104726  Sterimol/B1: 3.66394  Sterimol/B2: 4.44142  Sterimol/B3: 6.00655
  Sterimol/B4: 8.45441  Sterimol/L: 18.3602 
 
 Surface and Volume Properties
  Accessible surface: 703.624  Positive charged surface: 443.389  Negative charged surface: 260.235  Volume: 434.875
  Hydrophobic surface: 580.337  Hydrophilic surface: 123.287
 
 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.