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ALFAAESAR-ZINC02389848

 MMsINC code: MMs00023114
Type: Neutral
Formula: C5H12S2
SMILES:   S(CCCSC)C
InChI:   InChI=1/C5H12S2/c1-6-4-3-5-7-2/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.283 g/mol  logS: -1.77607  SlogP: 2.1025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458338  Sterimol/B1: 2.11021  Sterimol/B2: 2.37477  Sterimol/B3: 2.37587
  Sterimol/B4: 3.39292  Sterimol/L: 13.0484 
 
 Surface and Volume Properties
  Accessible surface: 347.16  Positive charged surface: 213.746  Negative charged surface: 133.414  Volume: 142.75
  Hydrophobic surface: 267.251  Hydrophilic surface: 79.909
 
 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.