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NCID-ZINC04726122

 MMsINC code: MMs02398162
Type: Neutral
Formula: C13H18O8S
SMILES:   S(OC1C(O)C(O)C(O)C(O)C1O)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C13H18O8S/c1-6-2-4-7(5-3-6)22(19,20)21-13-11(17)9(15)8(14)10(16)12(13)18/h2-5,8-18H,1H3/t8-,9-,10-,11-,12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=97.3092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.345 g/mol  logS: -1.39019  SlogP: -2.11298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124943  Sterimol/B1: 2.76164  Sterimol/B2: 3.14433  Sterimol/B3: 4.33479
  Sterimol/B4: 6.8743  Sterimol/L: 13.9471 
 
 Surface and Volume Properties
  Accessible surface: 506.962  Positive charged surface: 309.792  Negative charged surface: 197.17  Volume: 271.5
  Hydrophobic surface: 258.965  Hydrophilic surface: 247.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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.