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PUBCHEM-ZINC05514473

 MMsINC code: MMs03294054
Type: Neutral
Formula: C7H14OS
SMILES:   S(CCCC)CCC=O
InChI:   InChI=1/C7H14OS/c1-2-3-6-9-7-4-5-8/h5H,2-4,6-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.98519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.254 g/mol  logS: -1.54109  SlogP: 2.1087  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0419141  Sterimol/B1: 2.53232  Sterimol/B2: 2.59473  Sterimol/B3: 2.82656
  Sterimol/B4: 2.97465  Sterimol/L: 14.0348 
 
 Surface and Volume Properties
  Accessible surface: 373.947  Positive charged surface: 265.711  Negative charged surface: 108.236  Volume: 159
  Hydrophobic surface: 256.329  Hydrophilic surface: 117.618
 
 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.