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PUBCHEM-ZINC01527099

 MMsINC code: MMs02812608
Type: Neutral
Formula: C17H16N2OS
SMILES:   s1cc(nc1-n1cccc1C=O)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C17H16N2OS/c1-12(2)13-5-7-14(8-6-13)16-11-21-17(18-16)19-9-3-4-15(19)10-20/h3-12H,1-2H3

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Potential Energy
Epot(MMFF94)=63.4238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.394 g/mol  logS: -5.07591  SlogP: 4.5367  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0287664  Sterimol/B1: 2.35644  Sterimol/B2: 4.56217  Sterimol/B3: 4.88726
  Sterimol/B4: 5.29621  Sterimol/L: 16.796 
 
 Surface and Volume Properties
  Accessible surface: 531.112  Positive charged surface: 270.973  Negative charged surface: 260.139  Volume: 289.375
  Hydrophobic surface: 393.733  Hydrophilic surface: 137.379
 
 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.