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NCID-ZINC04897572

 MMsINC code: MMs02414572
Type: Neutral
Formula: C12H17NO6S
SMILES:   S(=O)(=O)(NC1C(O)C(O)COC1O)Cc1ccccc1
InChI:   InChI=1/C12H17NO6S/c14-9-6-19-12(16)10(11(9)15)13-20(17,18)7-8-4-2-1-3-5-8/h1-5,9-16H,6-7H2/t9-,10-,11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=62.5315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.335 g/mol  logS: -0.73149  SlogP: -1.1886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985617  Sterimol/B1: 3.51336  Sterimol/B2: 3.778  Sterimol/B3: 4.18755
  Sterimol/B4: 4.38956  Sterimol/L: 14.7355 
 
 Surface and Volume Properties
  Accessible surface: 490.347  Positive charged surface: 321.943  Negative charged surface: 168.404  Volume: 256.375
  Hydrophobic surface: 304.493  Hydrophilic surface: 185.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.