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PUBCHEM-ZINC06858553

 MMsINC code: MMs03878135
Type: Neutral
Formula: C6H12O4S
SMILES:   SC1OC(CO)(C)C(O)C1O
InChI:   InChI=1/C6H12O4S/c1-6(2-7)4(9)3(8)5(11)10-6/h3-5,7-9,11H,2H2,1H3/t3-,4-,5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=62.1913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.224 g/mol  logS: -0.4708  SlogP: -1.2547  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.416674  Sterimol/B1: 2.07959  Sterimol/B2: 3.9487  Sterimol/B3: 4.22144
  Sterimol/B4: 4.95668  Sterimol/L: 9.76484 
 
 Surface and Volume Properties
  Accessible surface: 347.523  Positive charged surface: 240.238  Negative charged surface: 107.286  Volume: 155.25
  Hydrophobic surface: 151.708  Hydrophilic surface: 195.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.