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NCID-ZINC04529256

 MMsINC code: MMs02389831
Type: Neutral
Formula: C17H26O2S
SMILES:   S(OC1CC(CCC1C(C)C)C)(=O)c1ccc(cc1)C
InChI:   InChI=1/C17H26O2S/c1-12(2)16-10-7-14(4)11-17(16)19-20(18)15-8-5-13(3)6-9-15/h5-6,8-9,12,14,16-17H,7,10-11H2,1-4H3/t14-,16-,17+,20-/m1/s1

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Potential Energy
Epot(MMFF94)=78.9587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.459 g/mol  logS: -5.6221  SlogP: 4.49502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946954  Sterimol/B1: 3.21299  Sterimol/B2: 4.37775  Sterimol/B3: 4.88955
  Sterimol/B4: 5.21321  Sterimol/L: 15.1917 
 
 Surface and Volume Properties
  Accessible surface: 542.547  Positive charged surface: 360.825  Negative charged surface: 181.722  Volume: 303.625
  Hydrophobic surface: 457.125  Hydrophilic surface: 85.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.