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NCID-ZINC01872044

 MMsINC code: MMs02376651
Type: Neutral
Formula: C16H26S2
SMILES:   S(CC(C)(C)C)c1ccccc1SCC(C)(C)C
InChI:   InChI=1/C16H26S2/c1-15(2,3)11-17-13-9-7-8-10-14(13)18-12-16(4,5)6/h7-10H,11-12H2,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.516 g/mol  logS: -5.29272  SlogP: 5.963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650758  Sterimol/B1: 2.36026  Sterimol/B2: 2.37856  Sterimol/B3: 4.87215
  Sterimol/B4: 7.88237  Sterimol/L: 15.6484 
 
 Surface and Volume Properties
  Accessible surface: 556.295  Positive charged surface: 362.202  Negative charged surface: 194.093  Volume: 303
  Hydrophobic surface: 425.299  Hydrophilic surface: 130.996
 
 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.