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CHEMBLOCK-ZINC02583046

 MMsINC code: MMs00533028
Type: Neutral
Formula: C13H17NO4S
SMILES:   S(CC(O)=O)c1ccc(NC(OC(C)(C)C)=O)cc1
InChI:   InChI=1/C13H17NO4S/c1-13(2,3)18-12(17)14-9-4-6-10(7-5-9)19-8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)

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Potential Energy
Epot(MMFF94)=56.8723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.348 g/mol  logS: -3.66266  SlogP: 3.2103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381109  Sterimol/B1: 2.45043  Sterimol/B2: 2.56609  Sterimol/B3: 4.17885
  Sterimol/B4: 6.71765  Sterimol/L: 16.8204 
 
 Surface and Volume Properties
  Accessible surface: 526.747  Positive charged surface: 316.417  Negative charged surface: 210.33  Volume: 263.75
  Hydrophobic surface: 294.161  Hydrophilic surface: 232.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00533029
CHEMBLOCK-ZINC02583046