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PUBCHEM-ZINC02021721

 MMsINC code: MMs02856803
Type: Neutral
Formula: C13H16S2
SMILES:   S1CCSC1\C=C\c1ccc(cc1C)C
InChI:   InChI=1/C13H16S2/c1-10-3-4-12(11(2)9-10)5-6-13-14-7-8-15-13/h3-6,9,13H,7-8H2,1-2H3/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.403 g/mol  logS: -4.82543  SlogP: 4.12274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298949  Sterimol/B1: 2.95593  Sterimol/B2: 3.59383  Sterimol/B3: 3.63231
  Sterimol/B4: 5.81273  Sterimol/L: 14.7927 
 
 Surface and Volume Properties
  Accessible surface: 475.36  Positive charged surface: 277.435  Negative charged surface: 197.926  Volume: 239.5
  Hydrophobic surface: 387.828  Hydrophilic surface: 87.532
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.