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PUBCHEM-ZINC05975909

 MMsINC code: MMs03471374
Type: Neutral
Formula: C5H9NOS
SMILES:   S1CC(N)C(=O)CC1
InChI:   InChI=1/C5H9NOS/c6-4-3-8-2-1-5(4)7/h4H,1-3,6H2/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.199 g/mol  logS: -0.63589  SlogP: 0.0197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159495  Sterimol/B1: 2.61416  Sterimol/B2: 2.76273  Sterimol/B3: 3.02942
  Sterimol/B4: 4.84003  Sterimol/L: 8.85494 
 
 Surface and Volume Properties
  Accessible surface: 290.262  Positive charged surface: 195.172  Negative charged surface: 95.0905  Volume: 122.5
  Hydrophobic surface: 150.208  Hydrophilic surface: 140.054
 
 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.