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NCID-ZINC05485917

 MMsINC code: MMs02465401
Type: Neutral
Formula: C6H14S2
SMILES:   SC(C(C)(C)C)CS
InChI:   InChI=1/C6H14S2/c1-6(2,3)5(8)4-7/h5,7-8H,4H2,1-3H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.31 g/mol  logS: -2.49998  SlogP: 2.2607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.351721  Sterimol/B1: 2.0537  Sterimol/B2: 3.68434  Sterimol/B3: 4.13342
  Sterimol/B4: 4.65929  Sterimol/L: 9.88779 
 
 Surface and Volume Properties
  Accessible surface: 330.489  Positive charged surface: 188.616  Negative charged surface: 141.873  Volume: 155.875
  Hydrophobic surface: 188.616  Hydrophilic surface: 141.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.