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CHEMBRIDGE-ZINC00272089

 MMsINC code: MMs00599501
Type: Neutral
Formula: C16H16NS+
SMILES:   s1c2c([n+](C)c1CCc1ccccc1)cccc2
InChI:   InChI=1/C16H16NS/c1-17-14-9-5-6-10-15(14)18-16(17)12-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.377 g/mol  logS: -3.63583  SlogP: 3.87014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223788  Sterimol/B1: 2.14206  Sterimol/B2: 2.51724  Sterimol/B3: 3.0415
  Sterimol/B4: 6.08545  Sterimol/L: 16.1295 
 
 Surface and Volume Properties
  Accessible surface: 483.011  Positive charged surface: 284.695  Negative charged surface: 198.316  Volume: 260.5
  Hydrophobic surface: 458.351  Hydrophilic surface: 24.66
 
 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.