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ASINEX-ZINC04957278

 MMsINC code: MMs00413227
Type: Neutral
Formula: C16H21N3O2S
SMILES:   S1\C(=N\c2ccc(cc2)C)\N(CC)C(=O)C1CC(=O)NCC
InChI:   InChI=1/C16H21N3O2S/c1-4-17-14(20)10-13-15(21)19(5-2)16(22-13)18-12-8-6-11(3)7-9-12/h6-9,13H,4-5,10H2,1-3H3,(H,17,20)/b18-16-/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=24.0538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.429 g/mol  logS: -4.34257  SlogP: 2.47262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765241  Sterimol/B1: 3.08687  Sterimol/B2: 3.91919  Sterimol/B3: 4.01976
  Sterimol/B4: 9.09244  Sterimol/L: 15.1962 
 
 Surface and Volume Properties
  Accessible surface: 594.868  Positive charged surface: 400.643  Negative charged surface: 194.225  Volume: 309
  Hydrophobic surface: 455.424  Hydrophilic surface: 139.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.