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PHARMEK-ZINC01858968

 MMsINC code: MMs02623255
Type: Neutral
Formula: C30H26O5S2
SMILES:   S(C(=O)COc1ccccc1C)c1ccc(Oc2ccc(SC(=O)COc3ccccc3C)cc2)cc1
InChI:   InChI=1/C30H26O5S2/c1-21-7-3-5-9-27(21)33-19-29(31)36-25-15-11-23(12-16-25)35-24-13-17-26(18-14-24)37-30(32)20-34-28-10-6-4-8-22(28)2/h3-18H,19-20H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.665 g/mol  logS: -9.99539  SlogP: 7.49114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052377  Sterimol/B1: 3.20929  Sterimol/B2: 3.78983  Sterimol/B3: 5.63953
  Sterimol/B4: 10.7903  Sterimol/L: 22.8218 
 
 Surface and Volume Properties
  Accessible surface: 897.75  Positive charged surface: 494.651  Negative charged surface: 403.099  Volume: 497.125
  Hydrophobic surface: 773.418  Hydrophilic surface: 124.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.