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PUBCHEM-ZINC02728750

 MMsINC code: MMs02912728
Type: Neutral
Formula: C13H20N2O4S
SMILES:   S(=O)(=O)(NCCCOCC)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C13H20N2O4S/c1-3-19-10-4-9-14-20(17,18)13-7-5-12(6-8-13)15-11(2)16/h5-8,14H,3-4,9-10H2,1-2H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=22.0026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.379 g/mol  logS: -2.10393  SlogP: 1.3499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482049  Sterimol/B1: 2.55233  Sterimol/B2: 2.86969  Sterimol/B3: 4.26026
  Sterimol/B4: 7.34986  Sterimol/L: 18.4321 
 
 Surface and Volume Properties
  Accessible surface: 571.493  Positive charged surface: 371.161  Negative charged surface: 200.332  Volume: 275.625
  Hydrophobic surface: 405.288  Hydrophilic surface: 166.205
 
 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.