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PUBCHEM-ZINC04797153

 MMsINC code: MMs03172830
Type: Neutral
Formula: C12H24O3S
SMILES:   S(O)(=O)(=O)CCCCC1CC(CCC1C)C
InChI:   InChI=1/C12H24O3S/c1-10-6-7-11(2)12(9-10)5-3-4-8-16(13,14)15/h10-12H,3-9H2,1-2H3,(H,13,14,15)/t10-,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=30.7581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.387 g/mol  logS: -4.67501  SlogP: 2.5511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777305  Sterimol/B1: 2.23861  Sterimol/B2: 2.70109  Sterimol/B3: 3.57781
  Sterimol/B4: 6.70839  Sterimol/L: 14.9593 
 
 Surface and Volume Properties
  Accessible surface: 470.051  Positive charged surface: 312.589  Negative charged surface: 157.462  Volume: 244.25
  Hydrophobic surface: 312.507  Hydrophilic surface: 157.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03172831
PUBCHEM-ZINC04797153