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PUBCHEM-ZINC05453773

 MMsINC code: MMs03273657
Type: Neutral
Formula: C26H44OS
SMILES:   S(C(C)C1CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)CCC(C)C
InChI:   InChI=1/C26H44OS/c1-17(2)12-15-28-18(3)22-8-9-23-21-7-6-19-16-20(27)10-13-25(19,4)24(21)11-14-26(22,23)5/h6,17-18,20-24,27H,7-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.703 g/mol  logS: -8.02791  SlogP: 7.0941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547047  Sterimol/B1: 2.99529  Sterimol/B2: 4.26631  Sterimol/B3: 4.65236
  Sterimol/B4: 6.66418  Sterimol/L: 19.393 
 
 Surface and Volume Properties
  Accessible surface: 683.341  Positive charged surface: 504.277  Negative charged surface: 179.065  Volume: 436.375
  Hydrophobic surface: 521.456  Hydrophilic surface: 161.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.