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PUBCHEM-ZINC01022038

 MMsINC code: MMs02759228
Type: Neutral
Formula: C10H18O2S
SMILES:   S(=O)(=O)(C(C)C)C1C2CC(C1)CC2
InChI:   InChI=1/C10H18O2S/c1-7(2)13(11,12)10-6-8-3-4-9(10)5-8/h7-10H,3-6H2,1-2H3/t8-,9+,10-/m1/s1

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Potential Energy
Epot(MMFF94)=57.4733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.318 g/mol  logS: -1.927  SlogP: 1.9982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194659  Sterimol/B1: 2.29443  Sterimol/B2: 3.35838  Sterimol/B3: 3.60054
  Sterimol/B4: 5.3797  Sterimol/L: 11.2731 
 
 Surface and Volume Properties
  Accessible surface: 381.186  Positive charged surface: 259.38  Negative charged surface: 121.807  Volume: 198.25
  Hydrophobic surface: 302.441  Hydrophilic surface: 78.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.