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PUBCHEM-ZINC02510281

 MMsINC code: MMs02890937
Type: Neutral
Formula: C9H18OS
SMILES:   S(C(CC)C)C(=O)CC(C)C
InChI:   InChI=1/C9H18OS/c1-5-8(4)11-9(10)6-7(2)3/h7-8H,5-6H2,1-4H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=21.1484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.308 g/mol  logS: -3.06549  SlogP: 3.0908  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0569576  Sterimol/B1: 2.17364  Sterimol/B2: 2.7128  Sterimol/B3: 3.18986
  Sterimol/B4: 5.37059  Sterimol/L: 12.9465 
 
 Surface and Volume Properties
  Accessible surface: 405.177  Positive charged surface: 276.202  Negative charged surface: 128.975  Volume: 189.75
  Hydrophobic surface: 281.204  Hydrophilic surface: 123.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.