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PUBCHEM-ZINC05774828

 MMsINC code: MMs03382529
Type: Neutral
Formula: C12H17NO2S
SMILES:   S(CCCCC(N)C(O)=O)c1ccccc1
InChI:   InChI=1/C12H17NO2S/c13-11(12(14)15)8-4-5-9-16-10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9,13H2,(H,14,15)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=42.7889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.339 g/mol  logS: -2.69879  SlogP: 2.3609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310996  Sterimol/B1: 2.83434  Sterimol/B2: 3.17918  Sterimol/B3: 3.27452
  Sterimol/B4: 4.58865  Sterimol/L: 16.5161 
 
 Surface and Volume Properties
  Accessible surface: 490.334  Positive charged surface: 295.335  Negative charged surface: 194.999  Volume: 235.25
  Hydrophobic surface: 310.144  Hydrophilic surface: 180.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.