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ALFAAESAR-ZINC00159497

 MMsINC code: MMs00020398
Type: Neutral
Formula: C5H12OS2
SMILES:   S(CC(O)CSC)C
InChI:   InChI=1/C5H12OS2/c1-7-3-5(6)4-8-2/h5-6H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.282 g/mol  logS: -1.37176  SlogP: 1.0733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580486  Sterimol/B1: 2.54814  Sterimol/B2: 2.57106  Sterimol/B3: 3.1742
  Sterimol/B4: 4.00967  Sterimol/L: 13.0456 
 
 Surface and Volume Properties
  Accessible surface: 357.38  Positive charged surface: 216.418  Negative charged surface: 140.962  Volume: 149.875
  Hydrophobic surface: 244.138  Hydrophilic surface: 113.242
 
 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.