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PUBCHEM-ZINC05774830

 MMsINC code: MMs03382530
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-/m1/s1

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Potential Energy
Epot(MMFF94)=40.1843 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: 0.030057  Sterimol/B1: 2.85625  Sterimol/B2: 3.1707  Sterimol/B3: 3.26272
  Sterimol/B4: 4.60185  Sterimol/L: 16.5136 
 
 Surface and Volume Properties
  Accessible surface: 493.129  Positive charged surface: 303.673  Negative charged surface: 189.456  Volume: 234.5
  Hydrophobic surface: 313.786  Hydrophilic surface: 179.343
 
 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.