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NCID-ZINC05606861

 MMsINC code: MMs02479835
Type: Neutral
Formula: C13H20O6S
SMILES:   S(Cc1ccccc1)C(O)C(O)C(O)C(O)C(O)CO
InChI:   InChI=1/C13H20O6S/c14-6-9(15)10(16)11(17)12(18)13(19)20-7-8-4-2-1-3-5-8/h1-5,9-19H,6-7H2/t9-,10-,11-,12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=103.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.363 g/mol  logS: -1.01581  SlogP: -1.0595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411277  Sterimol/B1: 2.18744  Sterimol/B2: 3.56001  Sterimol/B3: 3.647
  Sterimol/B4: 4.15512  Sterimol/L: 18.6377 
 
 Surface and Volume Properties
  Accessible surface: 544.125  Positive charged surface: 343.833  Negative charged surface: 200.292  Volume: 276.75
  Hydrophobic surface: 307.203  Hydrophilic surface: 236.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.