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PUBCHEM-ZINC05828620

 MMsINC code: MMs03404043
Type: Neutral
Formula: C5H11NOS
SMILES:   SCCCCC(=O)N
InChI:   InChI=1/C5H11NOS/c6-5(7)3-1-2-4-8/h8H,1-4H2,(H2,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.20008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.215 g/mol  logS: -1.14302  SlogP: 0.5718  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0491537  Sterimol/B1: 2.37491  Sterimol/B2: 2.3758  Sterimol/B3: 3.00847
  Sterimol/B4: 3.34863  Sterimol/L: 12.0854 
 
 Surface and Volume Properties
  Accessible surface: 325.173  Positive charged surface: 221.592  Negative charged surface: 103.581  Volume: 131.375
  Hydrophobic surface: 164.25  Hydrophilic surface: 160.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.