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ASINEX-ZINC06678350

 MMsINC code: MMs00442557
Type: Neutral
Formula: C16H19N3OS
SMILES:   S1C(C)C(=O)Nc2[nH]nc(c2C1c1cc(ccc1C)C)C
InChI:   InChI=1/C16H19N3OS/c1-8-5-6-9(2)12(7-8)14-13-10(3)18-19-15(13)17-16(20)11(4)21-14/h5-7,11,14H,1-4H3,(H2,17,18,19,20)/t11-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=129.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.414 g/mol  logS: -4.80489  SlogP: 3.59366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264622  Sterimol/B1: 2.52085  Sterimol/B2: 3.0672  Sterimol/B3: 6.251
  Sterimol/B4: 6.40313  Sterimol/L: 12.7649 
 
 Surface and Volume Properties
  Accessible surface: 492.634  Positive charged surface: 284.957  Negative charged surface: 207.677  Volume: 283
  Hydrophobic surface: 330.018  Hydrophilic surface: 162.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.