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NCID-ZINC05341027

 MMsINC code: MMs02453416
Type: Neutral
Formula: C12H16O5S
SMILES:   S(C1OC(CO)C(O)C(O)C1O)c1ccccc1
InChI:   InChI=1/C12H16O5S/c13-6-8-9(14)10(15)11(16)12(17-8)18-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9+,10+,11+,12-/m0/s1

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Potential Energy
Epot(MMFF94)=99.9473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.321 g/mol  logS: -1.76833  SlogP: -0.4214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160687  Sterimol/B1: 3.53059  Sterimol/B2: 3.93666  Sterimol/B3: 4.14519
  Sterimol/B4: 5.26437  Sterimol/L: 12.7983 
 
 Surface and Volume Properties
  Accessible surface: 458.096  Positive charged surface: 309.139  Negative charged surface: 148.958  Volume: 239.25
  Hydrophobic surface: 274.535  Hydrophilic surface: 183.561
 
 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.