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PUBCHEM-ZINC02093496

 MMsINC code: MMs02872062
Type: Neutral
Formula: C13H20N2O4S
SMILES:   S(=O)(=O)(NCC(=O)NCCO)c1c(cc(cc1C)C)C
InChI:   InChI=1/C13H20N2O4S/c1-9-6-10(2)13(11(3)7-9)20(18,19)15-8-12(17)14-4-5-16/h6-7,15-16H,4-5,8H2,1-3H3,(H,14,17)

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Potential Energy
Epot(MMFF94)=55.5425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.379 g/mol  logS: -1.98775  SlogP: -0.00134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124792  Sterimol/B1: 2.27574  Sterimol/B2: 2.35015  Sterimol/B3: 5.87557
  Sterimol/B4: 6.91172  Sterimol/L: 15.2879 
 
 Surface and Volume Properties
  Accessible surface: 533.972  Positive charged surface: 347.383  Negative charged surface: 186.589  Volume: 274
  Hydrophobic surface: 368.895  Hydrophilic surface: 165.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.