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PUBCHEM-ZINC05946270

 MMsINC code: MMs03456033
Type: Neutral
Formula: C20H14S
SMILES:   s1cc(c2c3c(ccc12)cccc3)\C=C\c1ccccc1
InChI:   InChI=1/C20H14S/c1-2-6-15(7-3-1)10-11-17-14-21-19-13-12-16-8-4-5-9-18(16)20(17)19/h1-14H/b11-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.398 g/mol  logS: -7.32392  SlogP: 6.2249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174829  Sterimol/B1: 2.62276  Sterimol/B2: 2.72667  Sterimol/B3: 4.29772
  Sterimol/B4: 6.99723  Sterimol/L: 14.933 
 
 Surface and Volume Properties
  Accessible surface: 517.833  Positive charged surface: 226.246  Negative charged surface: 275.135  Volume: 287.375
  Hydrophobic surface: 517.833  Hydrophilic surface: 0
 
 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.