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PUBCHEM-ZINC00407621

 MMsINC code: MMs02677589
Type: Neutral
Formula: C12H16NS+
SMILES:   s1c2c([n+](CC(C)C)c1C)cccc2
InChI:   InChI=1/C12H16NS/c1-9(2)8-13-10(3)14-12-7-5-4-6-11(12)13/h4-7,9H,8H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.333 g/mol  logS: -2.66265  SlogP: 3.41962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106468  Sterimol/B1: 2.2432  Sterimol/B2: 2.99613  Sterimol/B3: 3.33118
  Sterimol/B4: 6.71276  Sterimol/L: 11.6727 
 
 Surface and Volume Properties
  Accessible surface: 405.82  Positive charged surface: 245.151  Negative charged surface: 160.669  Volume: 213.625
  Hydrophobic surface: 357.826  Hydrophilic surface: 47.994
 
 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.