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PUBCHEM-ZINC06869283

 MMsINC code: MMs03883443
Type: Neutral
Formula: C18H19N3OS
SMILES:   s1c(ccc1C(=O)NCC=C)-c1nc2c(n1CCC)cccc2
InChI:   InChI=1/C18H19N3OS/c1-3-11-19-18(22)16-10-9-15(23-16)17-20-13-7-5-6-8-14(13)21(17)12-4-2/h3,5-10H,1,4,11-12H2,2H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=40.5362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -5.33106  SlogP: 4.357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348652  Sterimol/B1: 2.21531  Sterimol/B2: 2.476  Sterimol/B3: 4.29846
  Sterimol/B4: 8.50609  Sterimol/L: 17.7571 
 
 Surface and Volume Properties
  Accessible surface: 593.765  Positive charged surface: 344.442  Negative charged surface: 249.323  Volume: 318.625
  Hydrophobic surface: 443.982  Hydrophilic surface: 149.783
 
 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.