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ENAMINE-ZINC01718825

 MMsINC code: MMs01243616
Type: Neutral
Formula: C6H12O2S
SMILES:   S(C(C)(C)C)CC(O)=O
InChI:   InChI=1/C6H12O2S/c1-6(2,3)9-4-5(7)8/h4H2,1-3H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.226 g/mol  logS: -1.55989  SlogP: 1.6027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193939  Sterimol/B1: 1.969  Sterimol/B2: 3.36928  Sterimol/B3: 3.40309
  Sterimol/B4: 4.68016  Sterimol/L: 11.0502 
 
 Surface and Volume Properties
  Accessible surface: 333.397  Positive charged surface: 203.391  Negative charged surface: 130.006  Volume: 146.75
  Hydrophobic surface: 153.714  Hydrophilic surface: 179.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01243617
ENAMINE-ZINC01718825