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NCID-ZINC01733714

 MMsINC code: MMs02356100
Type: Neutral
Formula: C7H14OS
SMILES:   S(C(C)(C)C)CCC=O
InChI:   InChI=1/C7H14OS/c1-7(2,3)9-6-4-5-8/h5H,4,6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.8945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.254 g/mol  logS: -1.47852  SlogP: 2.1071  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.165301  Sterimol/B1: 2.13627  Sterimol/B2: 2.86979  Sterimol/B3: 3.65446
  Sterimol/B4: 4.90248  Sterimol/L: 11.5354 
 
 Surface and Volume Properties
  Accessible surface: 351.856  Positive charged surface: 226.83  Negative charged surface: 125.026  Volume: 157.875
  Hydrophobic surface: 206.516  Hydrophilic surface: 145.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.