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PUBCHEM-ZINC00582442

 MMsINC code: MMs02710029
Type: Neutral
Formula: C13H17NO4S
SMILES:   S(=O)(=O)(N(CC=C)c1ccc(cc1)C(OCC)=O)C
InChI:   InChI=1/C13H17NO4S/c1-4-10-14(19(3,16)17)12-8-6-11(7-9-12)13(15)18-5-2/h4,6-9H,1,5,10H2,2-3H3

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Potential Energy
Epot(MMFF94)=47.3854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.348 g/mol  logS: -2.50361  SlogP: 1.8153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920451  Sterimol/B1: 3.23164  Sterimol/B2: 4.55942  Sterimol/B3: 4.6972
  Sterimol/B4: 5.24968  Sterimol/L: 15.5765 
 
 Surface and Volume Properties
  Accessible surface: 519.794  Positive charged surface: 313.902  Negative charged surface: 205.892  Volume: 263.875
  Hydrophobic surface: 358.947  Hydrophilic surface: 160.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.