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PUBCHEM-ZINC06020044

 MMsINC code: MMs03495185
Type: Neutral
Formula: C4H9NOS
SMILES:   S(C(C(=O)N)C)C
InChI:   InChI=1/C4H9NOS/c1-3(7-2)4(5)6/h3H,1-2H3,(H2,5,6)/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.188 g/mol  logS: -1.18819  SlogP: 0.2232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133488  Sterimol/B1: 2.0703  Sterimol/B2: 2.84301  Sterimol/B3: 2.9683
  Sterimol/B4: 4.63087  Sterimol/L: 9.79669 
 
 Surface and Volume Properties
  Accessible surface: 285.865  Positive charged surface: 168.533  Negative charged surface: 117.332  Volume: 114.75
  Hydrophobic surface: 132.521  Hydrophilic surface: 153.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.