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PUBCHEM-ZINC05298695

 MMsINC code: MMs03235367
Type: Neutral
Formula: C5H12S
SMILES:   SCC(C)(C)C
InChI:   InChI=1/C5H12S/c1-5(2,3)4-6/h6H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.217 g/mol  logS: -1.51152  SlogP: 1.9623  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.576109  Sterimol/B1: 2.2138  Sterimol/B2: 2.37298  Sterimol/B3: 3.99956
  Sterimol/B4: 4.87623  Sterimol/L: 8.68328 
 
 Surface and Volume Properties
  Accessible surface: 287.085  Positive charged surface: 190.669  Negative charged surface: 96.4165  Volume: 119.25
  Hydrophobic surface: 190.669  Hydrophilic surface: 96.416
 
 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.