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ASINEX-ZINC04031874

 MMsINC code: MMs00297675
Type: Neutral
Formula: C18H26N2OS
SMILES:   s1cc(nc1NC(=O)C(C)(C)C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C18H26N2OS/c1-17(2,3)15(21)20-16-19-14(10-22-16)18-7-11-4-12(8-18)6-13(5-11)9-18/h10-13H,4-9H2,1-3H3,(H,19,20,21)/t11-,12+,13-,18-

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Potential Energy
Epot(MMFF94)=61.6462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.485 g/mol  logS: -5.37491  SlogP: 4.5955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760322  Sterimol/B1: 3.61842  Sterimol/B2: 3.86974  Sterimol/B3: 3.8707
  Sterimol/B4: 5.0827  Sterimol/L: 16.2864 
 
 Surface and Volume Properties
  Accessible surface: 548.006  Positive charged surface: 388.439  Negative charged surface: 159.567  Volume: 313.875
  Hydrophobic surface: 449.419  Hydrophilic surface: 98.587
 
 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.