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PUBCHEM-ZINC05963315

MMsINC code: MMs03463701

Type: Neutral
Formula: C16H20N2O4S
SMILES:   S(C=1N(OCCCO)C(=O)NC(=O)C=1C(C)C)c1ccccc1
InChI:   InChI=1/C16H20N2O4S/c1-11(2)13-14(20)17-16(21)18(22-10-6-9-19)15(13)23-12-7-4-3-5-8-12/h3-5,7-8,11,19H,6,9-10H2,1-2H3,(H,17,20,21)

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Potential Energy
Epot(MMFF94)=48.0457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.412 g/mol  logS: -4.77874  SlogP: 2.5121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208213  Sterimol/B1: 2.25692  Sterimol/B2: 2.64707  Sterimol/B3: 6.26654
  Sterimol/B4: 8.3926  Sterimol/L: 14.1753 
 
 Surface and Volume Properties
  Accessible surface: 563.028  Positive charged surface: 356.565  Negative charged surface: 206.464  Volume: 309.625
  Hydrophobic surface: 349.78  Hydrophilic surface: 213.248
 
 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.