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PUBCHEM-ZINC05307723

 MMsINC code: MMs03236055
Type: Neutral
Formula: C17H18S
SMILES:   S(\C(=C/CCC)\c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H18S/c1-2-3-14-17(15-10-6-4-7-11-15)18-16-12-8-5-9-13-16/h4-14H,2-3H2,1H3/b17-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.397 g/mol  logS: -5.78335  SlogP: 5.6199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114921  Sterimol/B1: 3.3288  Sterimol/B2: 3.96734  Sterimol/B3: 5.06884
  Sterimol/B4: 6.9532  Sterimol/L: 12.8427 
 
 Surface and Volume Properties
  Accessible surface: 507.719  Positive charged surface: 299.96  Negative charged surface: 207.759  Volume: 270.875
  Hydrophobic surface: 457.421  Hydrophilic surface: 50.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.