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ASINEX-ZINC00851601

 MMsINC code: MMs00192788
Type: Neutral
Formula: C28H22O7S2
SMILES:   S(=O)(=O)(CC(=O)c1ccccc1)c1ccc(Oc2ccc(S(=O)(=O)CC(=O)c3ccccc
3)cc2)cc1
InChI:   InChI=1/C28H22O7S2/c29-27(21-7-3-1-4-8-21)19-36(31,32)25-15-11-23(12-16-25)35-24-13-17-26(18-14-24)37(33,34)20-28(30)22-9-5-2-6-10-22/h1-18H,19-20H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.609 g/mol  logS: -7.64747  SlogP: 4.7921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300818  Sterimol/B1: 2.29006  Sterimol/B2: 3.099  Sterimol/B3: 5.17573
  Sterimol/B4: 7.82927  Sterimol/L: 26.2214 
 
 Surface and Volume Properties
  Accessible surface: 819.38  Positive charged surface: 394.148  Negative charged surface: 425.233  Volume: 467.75
  Hydrophobic surface: 650.105  Hydrophilic surface: 169.275
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.