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ENAMINE-ZINC03323857

 MMsINC code: MMs01371846
Type: Neutral
Formula: C18H17N3O4S2
SMILES:   s1c2cc(ccc2nc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChI:   InChI=1/C18H17N3O4S2/c22-18(13-1-6-16-17(11-13)26-12-19-16)20-14-2-4-15(5-3-14)27(23,24)21-7-9-25-10-8-21/h1-6,11-12H,7-10H2,(H,20,22)

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Potential Energy
Epot(MMFF94)=89.8364 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: 0.0380294  Sterimol/B1: 3.1822  Sterimol/B2: 3.69241  Sterimol/B3: 3.88887
  Sterimol/B4: 4.81863  Sterimol/L: 20.1679 
 
 Surface and Volume Properties
  Accessible surface: 623.118  Positive charged surface: 371.659  Negative charged surface: 251.459  Volume: 343.25
  Hydrophobic surface: 464.59  Hydrophilic surface: 158.528
 
 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.