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PUBCHEM-ZINC04831420

 MMsINC code: MMs03177166
Type: Neutral
Formula: C12H16O5S
SMILES:   S(C1OC(C(O)CO)C(O)C1O)c1ccccc1
InChI:   InChI=1/C12H16O5S/c13-6-8(14)11-9(15)10(16)12(17-11)18-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9+,10+,11+,12-/m1/s1

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Potential Energy
Epot(MMFF94)=100.488 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: 0.117283  Sterimol/B1: 2.97976  Sterimol/B2: 3.72896  Sterimol/B3: 4.60133
  Sterimol/B4: 6.16874  Sterimol/L: 12.5297 
 
 Surface and Volume Properties
  Accessible surface: 481.57  Positive charged surface: 308.74  Negative charged surface: 172.83  Volume: 241.625
  Hydrophobic surface: 283.264  Hydrophilic surface: 198.306
 
 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.