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PUBCHEM-ZINC05964815

 MMsINC code: MMs03465192
Type: Neutral
Formula: C7H16S2
SMILES:   S(SCC)C(CC)(C)C
InChI:   InChI=1/C7H16S2/c1-5-7(3,4)9-8-6-2/h5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.337 g/mol  logS: -3.19683  SlogP: 3.5763  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.170408  Sterimol/B1: 2.19801  Sterimol/B2: 3.53754  Sterimol/B3: 3.59921
  Sterimol/B4: 4.58547  Sterimol/L: 10.9783 
 
 Surface and Volume Properties
  Accessible surface: 358.509  Positive charged surface: 226.449  Negative charged surface: 132.061  Volume: 173
  Hydrophobic surface: 232.11  Hydrophilic surface: 126.399
 
 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.