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NCID-ZINC01708308

 MMsINC code: MMs02336166
Type: Neutral
Formula: C5H8OS
SMILES:   S(CC#C)CCO
InChI:   InChI=1/C5H8OS/c1-2-4-7-5-3-6/h1,6H,3-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.184 g/mol  logS: -1.29853  SlogP: 0.345108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430332  Sterimol/B1: 2.17741  Sterimol/B2: 2.37501  Sterimol/B3: 2.37535
  Sterimol/B4: 3.34604  Sterimol/L: 12.129 
 
 Surface and Volume Properties
  Accessible surface: 321.024  Positive charged surface: 182.949  Negative charged surface: 138.075  Volume: 121
  Hydrophobic surface: 205.48  Hydrophilic surface: 115.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.