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PUBCHEM-ZINC05442600

 MMsINC code: MMs03270236
Type: Neutral
Formula: C6H12OS
SMILES:   S1CCOC1C(C)C
InChI:   InChI=1/C6H12OS/c1-5(2)6-7-3-4-8-6/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)=23.5161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.227 g/mol  logS: -1.48538  SlogP: 1.7319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115055  Sterimol/B1: 2.47525  Sterimol/B2: 2.89777  Sterimol/B3: 2.94169
  Sterimol/B4: 4.8597  Sterimol/L: 9.47448 
 
 Surface and Volume Properties
  Accessible surface: 316.442  Positive charged surface: 234.832  Negative charged surface: 81.6104  Volume: 136.625
  Hydrophobic surface: 233.983  Hydrophilic surface: 82.459
 
 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.