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ENAMINE-ZINC02620422

 MMsINC code: MMs01254963
Type: Neutral
Formula: C18H17N3O3S2
SMILES:   s1ccnc1NC(=O)c1ccc(S(=O)(=O)N(CC)c2ccccc2)cc1
InChI:   InChI=1/C18H17N3O3S2/c1-2-21(15-6-4-3-5-7-15)26(23,24)16-10-8-14(9-11-16)17(22)20-18-19-12-13-25-18/h3-13H,2H2,1H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=78.6761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.484 g/mol  logS: -4.89087  SlogP: 3.6106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064495  Sterimol/B1: 2.12024  Sterimol/B2: 2.45495  Sterimol/B3: 5.87797
  Sterimol/B4: 6.97196  Sterimol/L: 18.5824 
 
 Surface and Volume Properties
  Accessible surface: 600.052  Positive charged surface: 316.143  Negative charged surface: 283.909  Volume: 340.375
  Hydrophobic surface: 454.117  Hydrophilic surface: 145.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.