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NCID-ZINC01632451

 MMsINC code: MMs02276985
Type: Neutral
Formula: C5H12S
SMILES:   S(CC(C)C)C
InChI:   InChI=1/C5H12S/c1-5(2)4-6-3/h5H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.217 g/mol  logS: -1.31317  SlogP: 2.0054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106768  Sterimol/B1: 2.19012  Sterimol/B2: 2.575  Sterimol/B3: 3.11036
  Sterimol/B4: 4.86909  Sterimol/L: 10.038 
 
 Surface and Volume Properties
  Accessible surface: 303.34  Positive charged surface: 201.491  Negative charged surface: 101.849  Volume: 121.5
  Hydrophobic surface: 228.913  Hydrophilic surface: 74.427
 
 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.