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ASINEX-ZINC00859539

 MMsINC code: MMs00196615
Type: Neutral
Formula: C24H30O7S2
SMILES:   S(=O)(=O)(C(CC(=O)C)(C)C)c1ccc(Oc2ccc(S(=O)(=O)C(CC(=O)C)(C)
C)cc2)cc1
InChI:   InChI=1/C24H30O7S2/c1-17(25)15-23(3,4)32(27,28)21-11-7-19(8-12-21)31-20-9-13-22(14-10-20)33(29,30)24(5,6)16-18(2)26/h7-14H,15-16H2,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.629 g/mol  logS: -5.19907  SlogP: 4.5417  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0368075  Sterimol/B1: 2.26508  Sterimol/B2: 3.70795  Sterimol/B3: 4.60279
  Sterimol/B4: 7.03543  Sterimol/L: 23.4564 
 
 Surface and Volume Properties
  Accessible surface: 738.095  Positive charged surface: 405.511  Negative charged surface: 332.584  Volume: 448.625
  Hydrophobic surface: 537.942  Hydrophilic surface: 200.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.