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ASINEX-ZINC04535109

 MMsINC code: MMs00348822
Type: Neutral
Formula: C13H18NS+
SMILES:   s1c2c([n+](CCCC)c1C)cc(cc2)C
InChI:   InChI=1/C13H18NS/c1-4-5-8-14-11(3)15-13-7-6-10(2)9-12(13)14/h6-7,9H,4-5,8H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.36 g/mol  logS: -3.45002  SlogP: 3.87214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825669  Sterimol/B1: 2.13174  Sterimol/B2: 2.2722  Sterimol/B3: 3.8526
  Sterimol/B4: 7.38553  Sterimol/L: 12.2941 
 
 Surface and Volume Properties
  Accessible surface: 453.353  Positive charged surface: 288.896  Negative charged surface: 164.457  Volume: 234
  Hydrophobic surface: 418.72  Hydrophilic surface: 34.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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.