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PUBCHEM-ZINC06072871

 MMsINC code: MMs03525664
Type: Neutral
Formula: C17H20N3OS+
SMILES:   s1cccc1C(=O)NCc1[n+](c2c([nH]1)cccc2)CCCC
InChI:   InChI=1/C17H19N3OS/c1-2-3-10-20-14-8-5-4-7-13(14)19-16(20)12-18-17(21)15-9-6-11-22-15/h4-9,11H,2-3,10,12H2,1H3,(H,18,21)/p+1

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Potential Energy
Epot(MMFF94)=43.0856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.433 g/mol  logS: -4.27092  SlogP: 3.7798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117218  Sterimol/B1: 2.44348  Sterimol/B2: 3.76251  Sterimol/B3: 4.20657
  Sterimol/B4: 10.1855  Sterimol/L: 15.5116 
 
 Surface and Volume Properties
  Accessible surface: 587.799  Positive charged surface: 350.092  Negative charged surface: 237.707  Volume: 305.875
  Hydrophobic surface: 467.849  Hydrophilic surface: 119.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.