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NCID-ZINC01681457

 MMsINC code: MMs02315366
Type: Neutral
Formula: C6H12OS
SMILES:   S(CC1OC1)C(C)C
InChI:   InChI=1/C6H12OS/c1-5(2)8-4-6-3-7-6/h5-6H,3-4H2,1-2H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.227 g/mol  logS: -1.52832  SlogP: 1.5268  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0716022  Sterimol/B1: 2.49849  Sterimol/B2: 2.91046  Sterimol/B3: 3.00597
  Sterimol/B4: 4.23855  Sterimol/L: 11.4358 
 
 Surface and Volume Properties
  Accessible surface: 333.251  Positive charged surface: 200.641  Negative charged surface: 132.61  Volume: 140.25
  Hydrophobic surface: 239.113  Hydrophilic surface: 94.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.