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ASINEX-ZINC04976417

 MMsINC code: MMs00420149
Type: Neutral
Formula: C12H17OS+
SMILES:   [S+]1(CCCCCC1)c1ccc(O)cc1
InChI:   InChI=1/C12H16OS/c13-11-5-7-12(8-6-11)14-9-3-1-2-4-10-14/h5-8H,1-4,9-10H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.333 g/mol  logS: -2.86987  SlogP: 2.9434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102178  Sterimol/B1: 2.86021  Sterimol/B2: 3.03391  Sterimol/B3: 3.63789
  Sterimol/B4: 4.53931  Sterimol/L: 13.0413 
 
 Surface and Volume Properties
  Accessible surface: 416.025  Positive charged surface: 289.574  Negative charged surface: 126.45  Volume: 211.625
  Hydrophobic surface: 350.746  Hydrophilic surface: 65.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.