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CHEMBLOCK-ZINC04717136

 MMsINC code: MMs00572407
Type: Neutral
Formula: C17H19NO2S
SMILES:   s1cccc1C1CCCCC1OC(=O)Nc1ccccc1
InChI:   InChI=1/C17H19NO2S/c19-17(18-13-7-2-1-3-8-13)20-15-10-5-4-9-14(15)16-11-6-12-21-16/h1-3,6-8,11-12,14-15H,4-5,9-10H2,(H,18,19)/t14-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.41 g/mol  logS: -4.44376  SlogP: 5.023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110588  Sterimol/B1: 3.3285  Sterimol/B2: 4.483  Sterimol/B3: 4.94198
  Sterimol/B4: 6.44881  Sterimol/L: 14.7263 
 
 Surface and Volume Properties
  Accessible surface: 550.745  Positive charged surface: 330.429  Negative charged surface: 220.316  Volume: 292.375
  Hydrophobic surface: 506.844  Hydrophilic surface: 43.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.