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NCID-ZINC01631354

 MMsINC code: MMs02276330
Type: Neutral
Formula: C13H16N2O4S
SMILES:   S(=O)(=O)(\N=C\1/OCCCC/1)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C13H16N2O4S/c1-10(16)14-11-5-7-12(8-6-11)20(17,18)15-13-4-2-3-9-19-13/h5-8H,2-4,9H2,1H3,(H,14,16)/b15-13-

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Potential Energy
Epot(MMFF94)=41.3094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.347 g/mol  logS: -2.78418  SlogP: 1.9327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540115  Sterimol/B1: 3.45383  Sterimol/B2: 3.58425  Sterimol/B3: 3.96782
  Sterimol/B4: 4.01269  Sterimol/L: 17.3188 
 
 Surface and Volume Properties
  Accessible surface: 524.003  Positive charged surface: 322.892  Negative charged surface: 201.111  Volume: 260.125
  Hydrophobic surface: 400.306  Hydrophilic surface: 123.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.