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PUBCHEM-ZINC05888643

 MMsINC code: MMs03430474
Type: Neutral
Formula: C6H14S3
SMILES:   S(CC(S)C)CCCS
InChI:   InChI=1/C6H14S3/c1-6(8)5-9-4-2-3-7/h6-8H,2-5H2,1H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.376 g/mol  logS: -3.08832  SlogP: 2.3578  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0419076  Sterimol/B1: 2.38998  Sterimol/B2: 2.85295  Sterimol/B3: 2.87351
  Sterimol/B4: 4.64009  Sterimol/L: 14.0427 
 
 Surface and Volume Properties
  Accessible surface: 402.712  Positive charged surface: 254.436  Negative charged surface: 148.276  Volume: 179.875
  Hydrophobic surface: 256.946  Hydrophilic surface: 145.766
 
 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.