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NCID-ZINC04946518

 MMsINC code: MMs02418163
Type: Neutral
Formula: C14H20O8S
SMILES:   S(OC1C(OC)C(O)C(O)C(O)C1O)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C14H20O8S/c1-7-3-5-8(6-4-7)23(19,20)22-14-12(18)10(16)9(15)11(17)13(14)21-2/h3-6,9-18H,1-2H3/t9-,10+,11-,12-,13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=107.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.372 g/mol  logS: -1.73537  SlogP: -1.45888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232262  Sterimol/B1: 2.95047  Sterimol/B2: 3.81013  Sterimol/B3: 5.69868
  Sterimol/B4: 5.7058  Sterimol/L: 13.9631 
 
 Surface and Volume Properties
  Accessible surface: 530.816  Positive charged surface: 353.271  Negative charged surface: 177.545  Volume: 292.125
  Hydrophobic surface: 325.544  Hydrophilic surface: 205.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.