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PUBCHEM-ZINC06655546

 MMsINC code: MMs03835262
Type: Neutral
Formula: C17H22N2O4S
SMILES:   S(=O)(=O)(NCCC(OCC)=O)c1c2c(ccc1)c(N(C)C)ccc2
InChI:   InChI=1/C17H22N2O4S/c1-4-23-17(20)11-12-18-24(21,22)16-10-6-7-13-14(16)8-5-9-15(13)19(2)3/h5-10,18H,4,11-12H2,1-3H3

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Potential Energy
Epot(MMFF94)=85.3404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.439 g/mol  logS: -3.64545  SlogP: 2.1373  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115062  Sterimol/B1: 2.77173  Sterimol/B2: 4.87291  Sterimol/B3: 4.87508
  Sterimol/B4: 7.7097  Sterimol/L: 17.4923 
 
 Surface and Volume Properties
  Accessible surface: 604.559  Positive charged surface: 408.585  Negative charged surface: 189.557  Volume: 323.375
  Hydrophobic surface: 466.916  Hydrophilic surface: 137.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.