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NCID-ZINC01665287

 MMsINC code: MMs02301450
Type: Neutral
Formula: C12H20NS+
SMILES:   s1cc([n+](c1)CCC1CCCCC1)C
InChI:   InChI=1/C12H20NS/c1-11-9-14-10-13(11)8-7-12-5-3-2-4-6-12/h9-10,12H,2-8H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.365 g/mol  logS: -3.44056  SlogP: 3.58082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108914  Sterimol/B1: 2.26057  Sterimol/B2: 2.90357  Sterimol/B3: 3.75352
  Sterimol/B4: 5.78903  Sterimol/L: 13.3799 
 
 Surface and Volume Properties
  Accessible surface: 432.398  Positive charged surface: 302.081  Negative charged surface: 130.317  Volume: 225.125
  Hydrophobic surface: 408.714  Hydrophilic surface: 23.684
 
 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.