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ASINEX-ZINC04645130

MMsINC code: MMs00357502

Type: Neutral
Formula: C16H22N2OS
SMILES:   s1cc(nc1NC(=O)CC)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C16H22N2OS/c1-2-14(19)18-15-17-13(9-20-15)16-6-10-3-11(7-16)5-12(4-10)8-16/h9-12H,2-8H2,1H3,(H,17,18,19)/t10-,11+,12-,16-

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Potential Energy
Epot(MMFF94)=48.4197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.431 g/mol  logS: -4.97137  SlogP: 3.9594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731978  Sterimol/B1: 3.86986  Sterimol/B2: 3.8711  Sterimol/B3: 4.17938
  Sterimol/B4: 4.25555  Sterimol/L: 16.2364 
 
 Surface and Volume Properties
  Accessible surface: 507.253  Positive charged surface: 372.338  Negative charged surface: 134.915  Volume: 280
  Hydrophobic surface: 422.995  Hydrophilic surface: 84.258
 
 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.