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PUBCHEM-ZINC06368678

 MMsINC code: MMs03689568
Type: Neutral
Formula: C6H12O3S
SMILES:   SC1C(OC(O)CC1O)C
InChI:   InChI=1/C6H12O3S/c1-3-6(10)4(7)2-5(8)9-3/h3-8,10H,2H2,1H3/t3-,4+,5+,6+/m0/s1

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Potential Energy
Epot(MMFF94)=29.0504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.225 g/mol  logS: -0.87511  SlogP: -0.2271  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.268097  Sterimol/B1: 2.23574  Sterimol/B2: 2.27407  Sterimol/B3: 3.89092
  Sterimol/B4: 5.94258  Sterimol/L: 9.85788 
 
 Surface and Volume Properties
  Accessible surface: 321.854  Positive charged surface: 209.973  Negative charged surface: 111.881  Volume: 147
  Hydrophobic surface: 151.777  Hydrophilic surface: 170.077
 
 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.