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AURORAFEINCHEMIE-ZINC04040578

 MMsINC code: MMs00463970
Type: Neutral
Formula: C22H34OS
SMILES:   S1CC1(C)C1CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C
InChI:   InChI=1/C22H34OS/c1-20-10-8-15(23)12-14(20)4-5-16-17-6-7-19(22(3)13-24-22)21(17,2)11-9-18(16)20/h4,15-19,23H,5-13H2,1-3H3/t15-,16-,17-,18-,19-,20-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.579 g/mol  logS: -6.61733  SlogP: 5.4318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108839  Sterimol/B1: 2.36572  Sterimol/B2: 3.63837  Sterimol/B3: 4.80085
  Sterimol/B4: 5.09632  Sterimol/L: 16.1778 
 
 Surface and Volume Properties
  Accessible surface: 545.903  Positive charged surface: 356.51  Negative charged surface: 189.393  Volume: 355.625
  Hydrophobic surface: 403.733  Hydrophilic surface: 142.17
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.