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PUBCHEM-ZINC05967775

 MMsINC code: MMs03467464
Type: Neutral
Formula: C17H20N3OS+
SMILES:   s1cccc1C(=O)NCCCc1[n+](c2c([nH]1)cccc2)CC
InChI:   InChI=1/C17H19N3OS/c1-2-20-14-8-4-3-7-13(14)19-16(20)10-5-11-18-17(21)15-9-6-12-22-15/h3-4,6-9,12H,2,5,10-11H2,1H3,(H,18,21)/p+1

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Potential Energy
Epot(MMFF94)=32.6769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.433 g/mol  logS: -3.81717  SlogP: 3.16577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669896  Sterimol/B1: 2.35929  Sterimol/B2: 3.20059  Sterimol/B3: 4.15925
  Sterimol/B4: 7.45922  Sterimol/L: 18.233 
 
 Surface and Volume Properties
  Accessible surface: 588.815  Positive charged surface: 352.041  Negative charged surface: 236.774  Volume: 310.125
  Hydrophobic surface: 468.034  Hydrophilic surface: 120.781
 
 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.