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PUBCHEM-ZINC05303008

 MMsINC code: MMs03235674
Type: Neutral
Formula: C14H26S2
SMILES:   S(SC1(CCCCC1)C)C1(CCCCC1)C
InChI:   InChI=1/C14H26S2/c1-13(9-5-3-6-10-13)15-16-14(2)11-7-4-8-12-14/h3-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.494 g/mol  logS: -5.28292  SlogP: 5.8134  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102415  Sterimol/B1: 2.39901  Sterimol/B2: 2.78663  Sterimol/B3: 4.16065
  Sterimol/B4: 4.95227  Sterimol/L: 14.7123 
 
 Surface and Volume Properties
  Accessible surface: 488.262  Positive charged surface: 360.022  Negative charged surface: 128.24  Volume: 269.5
  Hydrophobic surface: 431.598  Hydrophilic surface: 56.664
 
 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.