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NCID-ZINC05368676

 MMsINC code: MMs02454988
Type: Neutral
Formula: C12H20O2S
SMILES:   S1(=O)(=O)C2C(C3C1CCCC3)CCCC2
InChI:   InChI=1/C12H20O2S/c13-15(14)11-7-3-1-5-9(11)10-6-2-4-8-12(10)15/h9-12H,1-8H2/t9-,10+,11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=48.8514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.356 g/mol  logS: -2.54195  SlogP: 2.5324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174586  Sterimol/B1: 2.61245  Sterimol/B2: 3.31206  Sterimol/B3: 3.36992
  Sterimol/B4: 6.06781  Sterimol/L: 11.3749 
 
 Surface and Volume Properties
  Accessible surface: 400.634  Positive charged surface: 287.894  Negative charged surface: 112.74  Volume: 218.875
  Hydrophobic surface: 338.23  Hydrophilic surface: 62.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.