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PUBCHEM-ZINC06403939

 MMsINC code: MMs03708544
Type: Neutral
Formula: C5H10OS
SMILES:   S1CC1COCC
InChI:   InChI=1/C5H10OS/c1-2-6-3-5-4-7-5/h5H,2-4H2,1H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.2 g/mol  logS: -1.20111  SlogP: 1.1383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107208  Sterimol/B1: 2.56204  Sterimol/B2: 2.77759  Sterimol/B3: 3.15463
  Sterimol/B4: 3.97391  Sterimol/L: 10.7107 
 
 Surface and Volume Properties
  Accessible surface: 313.74  Positive charged surface: 199.927  Negative charged surface: 113.814  Volume: 122
  Hydrophobic surface: 217.909  Hydrophilic surface: 95.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.