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ENAMINE-ZINC03322928

 MMsINC code: MMs01371223
Type: Neutral
Formula: C18H19N3OS
SMILES:   s1c2cc(ccc2nc1)C(=O)Nc1ccc(N(CC)CC)cc1
InChI:   InChI=1/C18H19N3OS/c1-3-21(4-2)15-8-6-14(7-9-15)20-18(22)13-5-10-16-17(11-13)23-12-19-16/h5-12H,3-4H2,1-2H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=87.3858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -4.62181  SlogP: 4.3948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193203  Sterimol/B1: 2.33759  Sterimol/B2: 2.40491  Sterimol/B3: 3.36848
  Sterimol/B4: 6.52555  Sterimol/L: 18.5503 
 
 Surface and Volume Properties
  Accessible surface: 581.297  Positive charged surface: 355.182  Negative charged surface: 226.115  Volume: 314.375
  Hydrophobic surface: 432.519  Hydrophilic surface: 148.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.