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PUBCHEM-ZINC05845706

 MMsINC code: MMs03413456
Type: Neutral
Formula: C7H15NOS
SMILES:   S(CC(=O)N(CC)CC)C
InChI:   InChI=1/C7H15NOS/c1-4-8(5-2)7(9)6-10-3/h4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.269 g/mol  logS: -1.30342  SlogP: 1.2178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992894  Sterimol/B1: 2.39944  Sterimol/B2: 2.73653  Sterimol/B3: 3.17168
  Sterimol/B4: 6.20904  Sterimol/L: 11.9593 
 
 Surface and Volume Properties
  Accessible surface: 376.483  Positive charged surface: 245.84  Negative charged surface: 130.643  Volume: 169.875
  Hydrophobic surface: 265.587  Hydrophilic surface: 110.896
 
 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.