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NCID-ZINC01565898

 MMsINC code: MMs02227342
Type: Neutral
Formula: C12H24O3S
SMILES:   S1(=O)(=O)CC(OCC(CCCC)CC)CC1
InChI:   InChI=1/C12H24O3S/c1-3-5-6-11(4-2)9-15-12-7-8-16(13,14)10-12/h11-12H,3-10H2,1-2H3/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=29.3062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.387 g/mol  logS: -2.98659  SlogP: 2.4065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555593  Sterimol/B1: 3.36388  Sterimol/B2: 3.37444  Sterimol/B3: 3.77022
  Sterimol/B4: 5.41714  Sterimol/L: 15.6781 
 
 Surface and Volume Properties
  Accessible surface: 499.719  Positive charged surface: 344.294  Negative charged surface: 155.424  Volume: 251.875
  Hydrophobic surface: 380.165  Hydrophilic surface: 119.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.