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PUBCHEM-ZINC05273616

 MMsINC code: MMs03229128
Type: Neutral
Formula: C14H20O5S
SMILES:   S(CCc1ccccc1)C1OC(CO)C(O)C(O)C1O
InChI:   InChI=1/C14H20O5S/c15-8-10-11(16)12(17)13(18)14(19-10)20-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11+,12+,13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=102.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.375 g/mol  logS: -1.77384  SlogP: -0.23783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934804  Sterimol/B1: 3.61122  Sterimol/B2: 3.64555  Sterimol/B3: 3.70656
  Sterimol/B4: 5.37111  Sterimol/L: 15.5488 
 
 Surface and Volume Properties
  Accessible surface: 531.188  Positive charged surface: 357.926  Negative charged surface: 173.262  Volume: 275.375
  Hydrophobic surface: 338.05  Hydrophilic surface: 193.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.