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ASINEX-ZINC00924930

 MMsINC code: MMs00223068
Type: Neutral
Formula: C25H24N2O5S2
SMILES:   s1cccc1CN(S(=O)(=O)c1cc2OCCOc2cc1)CC1=Cc2c(NC1=O)cc(cc2C)C
InChI:   InChI=1/C25H24N2O5S2/c1-16-10-17(2)21-12-18(25(28)26-22(21)11-16)14-27(15-19-4-3-9-33-19)34(29,30)20-5-6-23-24(13-20)32-8-7-31-23/h3-6,9-13H,7-8,14-15H2,1-2H3,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.608 g/mol  logS: -6.70469  SlogP: 4.62914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118598  Sterimol/B1: 2.29221  Sterimol/B2: 3.2076  Sterimol/B3: 5.23161
  Sterimol/B4: 10.454  Sterimol/L: 16.4561 
 
 Surface and Volume Properties
  Accessible surface: 677.097  Positive charged surface: 399.915  Negative charged surface: 277.182  Volume: 440
  Hydrophobic surface: 554.343  Hydrophilic surface: 122.754
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.