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PUBCHEM-ZINC05442514

 MMsINC code: MMs03270174
Type: Neutral
Formula: C6H14S3
SMILES:   S(SSC(C)C)C(C)C
InChI:   InChI=1/C6H14S3/c1-5(2)7-9-8-6(3)4/h5-6H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.57079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.376 g/mol  logS: -4.09886  SlogP: 3.8328  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0491902  Sterimol/B1: 2.28006  Sterimol/B2: 2.93535  Sterimol/B3: 3.37208
  Sterimol/B4: 4.87218  Sterimol/L: 11.8696 
 
 Surface and Volume Properties
  Accessible surface: 395.949  Positive charged surface: 227.732  Negative charged surface: 141.658  Volume: 178.125
  Hydrophobic surface: 254.291  Hydrophilic surface: 141.658
 
 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.