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PUBCHEM-ZINC05965768

 MMsINC code: MMs03465795
Type: Neutral
Formula: C18H22N3OS+
SMILES:   s1cccc1C(=O)NCCCc1[n+](c2c([nH]1)cccc2)CCC
InChI:   InChI=1/C18H21N3OS/c1-2-12-21-15-8-4-3-7-14(15)20-17(21)10-5-11-19-18(22)16-9-6-13-23-16/h3-4,6-9,13H,2,5,10-12H2,1H3,(H,19,22)/p+1

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Potential Energy
Epot(MMFF94)=32.4231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.46 g/mol  logS: -4.01894  SlogP: 3.55587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706248  Sterimol/B1: 2.25376  Sterimol/B2: 3.46871  Sterimol/B3: 4.38082
  Sterimol/B4: 9.12711  Sterimol/L: 18.1907 
 
 Surface and Volume Properties
  Accessible surface: 616.629  Positive charged surface: 370.804  Negative charged surface: 245.825  Volume: 325.375
  Hydrophobic surface: 502.22  Hydrophilic surface: 114.409
 
 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.