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NCID-ZINC05217491

 MMsINC code: MMs02449856
Type: Neutral
Formula: C6H14O2S
SMILES:   S(=O)(C(C)(C)C)CCO
InChI:   InChI=1/C6H14O2S/c1-6(2,3)9(8)5-4-7/h7H,4-5H2,1-3H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.242 g/mol  logS: -0.63028  SlogP: 0.5259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186656  Sterimol/B1: 1.969  Sterimol/B2: 3.60472  Sterimol/B3: 3.69164
  Sterimol/B4: 4.72683  Sterimol/L: 11.0292 
 
 Surface and Volume Properties
  Accessible surface: 337.278  Positive charged surface: 238.605  Negative charged surface: 98.6728  Volume: 150.375
  Hydrophobic surface: 205.42  Hydrophilic surface: 131.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.