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ALFAAESAR-ZINC00001982

 MMsINC code: MMs00019195
Type: Neutral
Formula: C13H19NO4S
SMILES:   S(=O)(=O)(N(CCC)CCC)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=21.6779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.364 g/mol  logS: -2.3258  SlogP: 2.1955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11584  Sterimol/B1: 1.969  Sterimol/B2: 2.57532  Sterimol/B3: 5.24523
  Sterimol/B4: 8.04607  Sterimol/L: 14.8656 
 
 Surface and Volume Properties
  Accessible surface: 505.661  Positive charged surface: 305.418  Negative charged surface: 200.244  Volume: 266.875
  Hydrophobic surface: 312.313  Hydrophilic surface: 193.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00019196
ALFAAESAR-ZINC00001982