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PUBCHEM-ZINC03053589

 MMsINC code: MMs02986946
Type: Neutral
Formula: C16H34S2
SMILES:   S(SC(CCCCC)(C)C)C(CCCCC)(C)C
InChI:   InChI=1/C16H34S2/c1-7-9-11-13-15(3,4)17-18-16(5,6)14-12-10-8-2/h7-14H2,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.58 g/mol  logS: -7.14434  SlogP: 7.0856  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0493046  Sterimol/B1: 3.26536  Sterimol/B2: 3.72945  Sterimol/B3: 3.93221
  Sterimol/B4: 6.00543  Sterimol/L: 19.4307 
 
 Surface and Volume Properties
  Accessible surface: 630.231  Positive charged surface: 467.048  Negative charged surface: 163.184  Volume: 331
  Hydrophobic surface: 499.338  Hydrophilic surface: 130.893
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.