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PUBCHEM-ZINC00483257

 MMsINC code: MMs02690880
Type: Neutral
Formula: C13H17NOS
SMILES:   s1cccc1\C=C\C(=O)N1CCCCCC1
InChI:   InChI=1/C13H17NOS/c15-13(8-7-12-6-5-11-16-12)14-9-3-1-2-4-10-14/h5-8,11H,1-4,9-10H2/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.351 g/mol  logS: -2.69343  SlogP: 3.1639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689651  Sterimol/B1: 3.09307  Sterimol/B2: 3.64883  Sterimol/B3: 3.98456
  Sterimol/B4: 4.35726  Sterimol/L: 14.094 
 
 Surface and Volume Properties
  Accessible surface: 454.584  Positive charged surface: 274.917  Negative charged surface: 179.667  Volume: 233.75
  Hydrophobic surface: 424.17  Hydrophilic surface: 30.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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.