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PUBCHEM-ZINC06869280

 MMsINC code: MMs03883442
Type: Neutral
Formula: C17H19N3OS
SMILES:   s1c(ccc1C(=O)NCC)-c1nc2c(n1CCC)cccc2
InChI:   InChI=1/C17H19N3OS/c1-3-11-20-13-8-6-5-7-12(13)19-16(20)14-9-10-15(22-14)17(21)18-4-2/h5-10H,3-4,11H2,1-2H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=40.7736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.425 g/mol  logS: -5.16204  SlogP: 4.1909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038669  Sterimol/B1: 2.19417  Sterimol/B2: 2.47828  Sterimol/B3: 4.28344
  Sterimol/B4: 8.40125  Sterimol/L: 17.3316 
 
 Surface and Volume Properties
  Accessible surface: 569.077  Positive charged surface: 350.862  Negative charged surface: 218.214  Volume: 304.875
  Hydrophobic surface: 456.831  Hydrophilic surface: 112.246
 
 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.