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PUBCHEM-ZINC05134636

 MMsINC code: MMs03209626
Type: Neutral
Formula: C5H9NOS
SMILES:   SC(=O)C1NCCC1
InChI:   InChI=1/C5H9NOS/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.199 g/mol  logS: -1.28563  SlogP: 0.1948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18058  Sterimol/B1: 2.39006  Sterimol/B2: 2.66201  Sterimol/B3: 3.42711
  Sterimol/B4: 4.28397  Sterimol/L: 9.40455 
 
 Surface and Volume Properties
  Accessible surface: 302.598  Positive charged surface: 195.897  Negative charged surface: 106.7  Volume: 122
  Hydrophobic surface: 183.303  Hydrophilic surface: 119.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.