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PUBCHEM-ZINC01527113

 MMsINC code: MMs02812620
Type: Neutral
Formula: C18H18N2OS
SMILES:   s1cc(nc1-n1cccc1C=O)-c1ccc(cc1)CC(C)C
InChI:   InChI=1/C18H18N2OS/c1-13(2)10-14-5-7-15(8-6-14)17-12-22-18(19-17)20-9-3-4-16(20)11-21/h3-9,11-13H,10H2,1-2H3

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Potential Energy
Epot(MMFF94)=64.9205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.421 g/mol  logS: -5.59113  SlogP: 4.61177  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0239809  Sterimol/B1: 3.15299  Sterimol/B2: 3.30166  Sterimol/B3: 4.54611
  Sterimol/B4: 5.51873  Sterimol/L: 17.6417 
 
 Surface and Volume Properties
  Accessible surface: 547.995  Positive charged surface: 289.357  Negative charged surface: 258.638  Volume: 304.875
  Hydrophobic surface: 414.226  Hydrophilic surface: 133.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.