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NCID-ZINC01586907

 MMsINC code: MMs02242855
Type: Neutral
Formula: C12H17NO5S
SMILES:   S(=O)(=O)(Nc1ccccc1O)CC(OC(C)(C)C)=O
InChI:   InChI=1/C12H17NO5S/c1-12(2,3)18-11(15)8-19(16,17)13-9-6-4-5-7-10(9)14/h4-7,13-14H,8H2,1-3H3

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Potential Energy
Epot(MMFF94)=40.5686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.336 g/mol  logS: -2.25071  SlogP: 1.4756  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109728  Sterimol/B1: 3.02818  Sterimol/B2: 3.12081  Sterimol/B3: 4.79983
  Sterimol/B4: 5.78975  Sterimol/L: 13.9916 
 
 Surface and Volume Properties
  Accessible surface: 505.156  Positive charged surface: 298.163  Negative charged surface: 206.993  Volume: 253.625
  Hydrophobic surface: 313.193  Hydrophilic surface: 191.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.