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AURORAFEINCHEMIE-ZINC04026841

 MMsINC code: MMs00461906
Type: Neutral
Formula: C20H30OS
SMILES:   S1CC12CC1CCC3C4CCC(=O)C4(CCC3C1(CC2)C)C
InChI:   InChI=1/C20H30OS/c1-18-9-10-20(12-22-20)11-13(18)3-4-14-15-5-6-17(21)19(15,2)8-7-16(14)18/h13-16H,3-12H2,1-2H3/t13-,14+,15-,16+,18+,19+,20+/m1/s1

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Potential Energy
Epot(MMFF94)=115.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.525 g/mol  logS: -5.88987  SlogP: 5.0838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314938  Sterimol/B1: 2.08618  Sterimol/B2: 4.19789  Sterimol/B3: 4.51975
  Sterimol/B4: 7.21626  Sterimol/L: 13.9645 
 
 Surface and Volume Properties
  Accessible surface: 507.939  Positive charged surface: 324.907  Negative charged surface: 183.032  Volume: 324.5
  Hydrophobic surface: 387.957  Hydrophilic surface: 119.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.