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ASINEX-ZINC00908213

 MMsINC code: MMs00215903
Type: Tautomer
Formula: C23H21N3O5S2
SMILES:   s1cccc1C1N(Cc2cccnc2)C(=O)C(O)=C1C(=O)c1ccc(S(=O)(=O)N(C)C)c
c1
InChI:   InChI=1/C23H21N3O5S2/c1-25(2)33(30,31)17-9-7-16(8-10-17)21(27)19-20(18-6-4-12-32-18)26(23(29)22(19)28)14-15-5-3-11-24-13-15/h3-13,20,28H,14H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.569 g/mol  logS: -4.09259  SlogP: 3.5338  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.20834  Sterimol/B1: 4.06262  Sterimol/B2: 4.89358  Sterimol/B3: 6.6463
  Sterimol/B4: 7.95638  Sterimol/L: 15.7323 
 
 Surface and Volume Properties
  Accessible surface: 721.573  Positive charged surface: 426.351  Negative charged surface: 295.222  Volume: 424.625
  Hydrophobic surface: 541.986  Hydrophilic surface: 179.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00215902
ASINEX-ZINC00908213