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ENAMINE-ZINC05866099

 MMsINC code: MMs01643663
Type: Neutral
Formula: C18H17N3O4S2
SMILES:   s1c2cc(ccc2nc1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1
InChI:   InChI=1/C18H17N3O4S2/c22-18(13-4-5-16-17(10-13)26-12-19-16)20-14-2-1-3-15(11-14)27(23,24)21-6-8-25-9-7-21/h1-5,10-12H,6-9H2,(H,20,22)

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Potential Energy
Epot(MMFF94)=87.4447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.483 g/mol  logS: -4.24502  SlogP: 2.5695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538572  Sterimol/B1: 2.49408  Sterimol/B2: 4.10178  Sterimol/B3: 4.12956
  Sterimol/B4: 8.20457  Sterimol/L: 19.3303 
 
 Surface and Volume Properties
  Accessible surface: 622.203  Positive charged surface: 370.427  Negative charged surface: 251.776  Volume: 341.875
  Hydrophobic surface: 462.386  Hydrophilic surface: 159.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.