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ENAMINE-ZINC03244311

 MMsINC code: MMs01326635
Type: Neutral
Formula: C18H17N3OS
SMILES:   S(CC(=O)Nc1c(cccc1C)C)c1ncnc2c1cccc2
InChI:   InChI=1/C18H17N3OS/c1-12-6-5-7-13(2)17(12)21-16(22)10-23-18-14-8-3-4-9-15(14)19-11-20-18/h3-9,11H,10H2,1-2H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=89.6471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.42 g/mol  logS: -5.78445  SlogP: 3.97744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448038  Sterimol/B1: 2.14578  Sterimol/B2: 2.21522  Sterimol/B3: 4.6032
  Sterimol/B4: 6.71963  Sterimol/L: 17.7518 
 
 Surface and Volume Properties
  Accessible surface: 569.472  Positive charged surface: 343.336  Negative charged surface: 221.22  Volume: 309
  Hydrophobic surface: 449.182  Hydrophilic surface: 120.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.