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PUBCHEM-ZINC05921818

 MMsINC code: MMs03444176
Type: Neutral
Formula: C6H12S
SMILES:   S(CC)C\C=C\C
InChI:   InChI=1/C6H12S/c1-3-5-6-7-4-2/h3,5H,4,6H2,1-2H3/b5-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.26065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.228 g/mol  logS: -1.73626  SlogP: 2.3156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644708  Sterimol/B1: 2.37082  Sterimol/B2: 2.63363  Sterimol/B3: 3.08889
  Sterimol/B4: 3.49219  Sterimol/L: 12.1283 
 
 Surface and Volume Properties
  Accessible surface: 338.739  Positive charged surface: 232.654  Negative charged surface: 106.085  Volume: 136
  Hydrophobic surface: 251.405  Hydrophilic surface: 87.334
 
 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.