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ENAMINE-ZINC01463319

 MMsINC code: MMs01240731
Type: Neutral
Formula: C17H20N2O5S
SMILES:   S(=O)(=O)(N(CCO)CCO)c1c2c3c(ccc2)C(=O)N(c3cc1)CC
InChI:   InChI=1/C17H20N2O5S/c1-2-19-14-6-7-15(25(23,24)18(8-10-20)9-11-21)12-4-3-5-13(16(12)14)17(19)22/h3-7,20-21H,2,8-11H2,1H3

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Potential Energy
Epot(MMFF94)=77.9989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.422 g/mol  logS: -3.31695  SlogP: 0.7952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102892  Sterimol/B1: 2.42589  Sterimol/B2: 3.92455  Sterimol/B3: 4.2498
  Sterimol/B4: 8.71973  Sterimol/L: 15.2453 
 
 Surface and Volume Properties
  Accessible surface: 564.767  Positive charged surface: 374.354  Negative charged surface: 179.725  Volume: 323.375
  Hydrophobic surface: 378.985  Hydrophilic surface: 185.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.