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ASINEX-ZINC04944534

 MMsINC code: MMs00409367
Type: Neutral
Formula: C17H19N3O3S
SMILES:   S(C)C1=NC(=O)C2=C(NC(=O)CC2c2ccc(OCC)cc2)N1C
InChI:   InChI=1/C17H19N3O3S/c1-4-23-11-7-5-10(6-8-11)12-9-13(21)18-15-14(12)16(22)19-17(24-3)20(15)2/h5-8,12H,4,9H2,1-3H3,(H,18,21)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=44.0018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.423 g/mol  logS: -4.25765  SlogP: 2.0914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197664  Sterimol/B1: 3.16802  Sterimol/B2: 3.86271  Sterimol/B3: 5.27285
  Sterimol/B4: 6.92879  Sterimol/L: 16.0183 
 
 Surface and Volume Properties
  Accessible surface: 574.565  Positive charged surface: 364.561  Negative charged surface: 210.004  Volume: 316.125
  Hydrophobic surface: 401.273  Hydrophilic surface: 173.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.