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PUBCHEM-ZINC05972928

 MMsINC code: MMs03468443
Type: Neutral
Formula: C13H16OS
SMILES:   S(CC#CCCCC)c1ccccc1O
InChI:   InChI=1/C13H16OS/c1-2-3-4-5-8-11-15-13-10-7-6-9-12(13)14/h6-7,9-10,14H,2-4,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.336 g/mol  logS: -4.83904  SlogP: 3.67791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127064  Sterimol/B1: 2.40699  Sterimol/B2: 2.532  Sterimol/B3: 3.42064
  Sterimol/B4: 5.03427  Sterimol/L: 17.4306 
 
 Surface and Volume Properties
  Accessible surface: 495.574  Positive charged surface: 312.068  Negative charged surface: 183.506  Volume: 233.5
  Hydrophobic surface: 356.051  Hydrophilic surface: 139.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.