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ACROSORGANICS-ZINC03860919

 MMsINC code: MMs00015639
Type: Neutral
Formula: C27H30O5S
SMILES:   S1(OC(c2c1cccc2)(c1cc(C(C)C)c(O)cc1C)c1cc(C(C)C)c(O)cc1C)(=O
)=O
InChI:   InChI=1/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.598 g/mol  logS: -8.04409  SlogP: 6.28374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.353521  Sterimol/B1: 2.48633  Sterimol/B2: 4.97869  Sterimol/B3: 6.4879
  Sterimol/B4: 7.74545  Sterimol/L: 14.0997 
 
 Surface and Volume Properties
  Accessible surface: 656.477  Positive charged surface: 393.835  Negative charged surface: 262.642  Volume: 440.25
  Hydrophobic surface: 439.796  Hydrophilic surface: 216.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.