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PUBCHEM-ZINC00174689

 MMsINC code: MMs02636416
Type: Neutral
Formula: C15H24OS
SMILES:   S=C1CC(CC(C)C)C(=O)C1C1CCCCC1
InChI:   InChI=1/C15H24OS/c1-10(2)8-12-9-13(17)14(15(12)16)11-6-4-3-5-7-11/h10-12,14H,3-9H2,1-2H3/t12-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=42.3807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.422 g/mol  logS: -5.72438  SlogP: 4.1879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139074  Sterimol/B1: 2.14652  Sterimol/B2: 3.38428  Sterimol/B3: 5.90975
  Sterimol/B4: 5.91698  Sterimol/L: 13.4409 
 
 Surface and Volume Properties
  Accessible surface: 486.136  Positive charged surface: 319.03  Negative charged surface: 167.106  Volume: 266.75
  Hydrophobic surface: 366.756  Hydrophilic surface: 119.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.