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ASINEX-ZINC04886141

 MMsINC code: MMs00394241
Type: Neutral
Formula: C17H17N3OS
SMILES:   s1cccc1C(=O)NCCNc1nc2c(cc1C)cccc2
InChI:   InChI=1/C17H17N3OS/c1-12-11-13-5-2-3-6-14(13)20-16(12)18-8-9-19-17(21)15-7-4-10-22-15/h2-7,10-11H,8-9H2,1H3,(H,18,20)(H,19,21)

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Potential Energy
Epot(MMFF94)=55.1888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.409 g/mol  logS: -3.98875  SlogP: 3.44662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0059438  Sterimol/B1: 1.98778  Sterimol/B2: 2.37778  Sterimol/B3: 2.51186
  Sterimol/B4: 8.67409  Sterimol/L: 18.4659 
 
 Surface and Volume Properties
  Accessible surface: 583.938  Positive charged surface: 324.77  Negative charged surface: 253.576  Volume: 300.75
  Hydrophobic surface: 506.944  Hydrophilic surface: 76.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.