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PUBCHEM-ZINC05417841

 MMsINC code: MMs03262766
Type: Neutral
Formula: C15H16S
SMILES:   s1c(ccc1C)C1CCCc2c1cccc2
InChI:   InChI=1/C15H16S/c1-11-9-10-15(16-11)14-8-4-6-12-5-2-3-7-13(12)14/h2-3,5,7,9-10,14H,4,6,8H2,1H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.359 g/mol  logS: -4.39674  SlogP: 4.52469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141543  Sterimol/B1: 2.5193  Sterimol/B2: 4.76743  Sterimol/B3: 5.06502
  Sterimol/B4: 5.09113  Sterimol/L: 12.5215 
 
 Surface and Volume Properties
  Accessible surface: 446.862  Positive charged surface: 276.427  Negative charged surface: 170.435  Volume: 236.375
  Hydrophobic surface: 446.862  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.