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PUBCHEM-ZINC06932864

 MMsINC code: MMs03906278
Type: Neutral
Formula: C7H14O3S
SMILES:   S(C)C1C(OC(O)CC1O)C
InChI:   InChI=1/C7H14O3S/c1-4-7(11-2)5(8)3-6(9)10-4/h4-9H,3H2,1-2H3/t4-,5+,6+,7+/m0/s1

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Potential Energy
Epot(MMFF94)=38.2299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.252 g/mol  logS: -0.87853  SlogP: 0.2061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167803  Sterimol/B1: 2.14358  Sterimol/B2: 2.22964  Sterimol/B3: 3.76475
  Sterimol/B4: 5.68828  Sterimol/L: 11.1871 
 
 Surface and Volume Properties
  Accessible surface: 344.938  Positive charged surface: 232.176  Negative charged surface: 112.762  Volume: 164.25
  Hydrophobic surface: 198.483  Hydrophilic surface: 146.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.