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ENAMINE-ZINC02868550

 MMsINC code: MMs01288128
Type: Neutral
Formula: C18H19N3O3S2
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChI:   InChI=1/C18H19N3O3S2/c1-21(2)26(23,24)13-9-7-12(8-10-13)17(22)20-18-15(11-19)14-5-3-4-6-16(14)25-18/h7-10H,3-6H2,1-2H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=67.5662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.5 g/mol  logS: -4.67318  SlogP: 3.00112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296116  Sterimol/B1: 2.62792  Sterimol/B2: 3.82577  Sterimol/B3: 4.56846
  Sterimol/B4: 5.79986  Sterimol/L: 18.7406 
 
 Surface and Volume Properties
  Accessible surface: 628.872  Positive charged surface: 396.894  Negative charged surface: 231.977  Volume: 345.375
  Hydrophobic surface: 475.684  Hydrophilic surface: 153.188
 
 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.