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ALFAAESAR-ZINC01635601

 MMsINC code: MMs00021561
Type: Neutral
Formula: C5H12S
SMILES:   S(CCC)CC
InChI:   InChI=1/C5H12S/c1-3-5-6-4-2/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.85423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.217 g/mol  logS: -1.43861  SlogP: 2.1495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611074  Sterimol/B1: 2.34973  Sterimol/B2: 2.37474  Sterimol/B3: 2.37602
  Sterimol/B4: 3.17198  Sterimol/L: 11.3344 
 
 Surface and Volume Properties
  Accessible surface: 311.617  Positive charged surface: 229.238  Negative charged surface: 82.3787  Volume: 121.75
  Hydrophobic surface: 234.585  Hydrophilic surface: 77.032
 
 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.