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PUBCHEM-ZINC05765312

 MMsINC code: MMs03378892
Type: Neutral
Formula: C16H18S2
SMILES:   S(Sc1cc(ccc1C)C)c1cc(ccc1C)C
InChI:   InChI=1/C16H18S2/c1-11-5-7-13(3)15(9-11)17-18-16-10-12(2)6-8-14(16)4/h5-10H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.452 g/mol  logS: -6.60272  SlogP: 5.71968  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.225909  Sterimol/B1: 2.14445  Sterimol/B2: 2.49125  Sterimol/B3: 5.90541
  Sterimol/B4: 7.96731  Sterimol/L: 12.4917 
 
 Surface and Volume Properties
  Accessible surface: 521.208  Positive charged surface: 283.973  Negative charged surface: 237.235  Volume: 277.375
  Hydrophobic surface: 521.208  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.