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NCID-ZINC01709591

 MMsINC code: MMs02336977
Type: Neutral
Formula: C28H42O4S
SMILES:   S(=O)(=O)(c1cc(ccc1O)C(CC(C)(C)C)(C)C)c1cc(ccc1O)C(CC(C)(C)C
)(C)C
InChI:   InChI=1/C28H42O4S/c1-25(2,3)17-27(7,8)19-11-13-21(29)23(15-19)33(31,32)24-16-20(12-14-22(24)30)28(9,10)18-26(4,5)6/h11-16,29-30H,17-18H2,1-10H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=392.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.706 g/mol  logS: -10.7865  SlogP: 7.3582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497355  Sterimol/B1: 3.42074  Sterimol/B2: 3.70451  Sterimol/B3: 4.91658
  Sterimol/B4: 5.55948  Sterimol/L: 21.3429 
 
 Surface and Volume Properties
  Accessible surface: 731.997  Positive charged surface: 451.55  Negative charged surface: 280.448  Volume: 474.875
  Hydrophobic surface: 486.251  Hydrophilic surface: 245.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.