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ALFAAESAR-ZINC01644622

 MMsINC code: MMs00021596
Type: Neutral
Formula: C6H12S
SMILES:   S(CCC)CC=C
InChI:   InChI=1/C6H12S/c1-3-5-7-6-4-2/h3H,1,4-6H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.24079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.228 g/mol  logS: -1.60763  SlogP: 2.3156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651884  Sterimol/B1: 2.52112  Sterimol/B2: 2.99458  Sterimol/B3: 3.10455
  Sterimol/B4: 3.27203  Sterimol/L: 12.3251 
 
 Surface and Volume Properties
  Accessible surface: 336.338  Positive charged surface: 223.976  Negative charged surface: 112.362  Volume: 134.375
  Hydrophobic surface: 222.533  Hydrophilic surface: 113.805
 
 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.