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ASINEX-ZINC02490704

 MMsINC code: MMs00273224
Type: Neutral
Formula: C13H19NO4S
SMILES:   S(=O)(=O)(NCCCCCCC(O)=O)c1ccccc1
InChI:   InChI=1/C13H19NO4S/c15-13(16)10-6-1-2-7-11-14-19(17,18)12-8-4-3-5-9-12/h3-5,8-9,14H,1-2,6-7,10-11H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=-2.71965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.364 g/mol  logS: -2.22115  SlogP: 2  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497801  Sterimol/B1: 2.39886  Sterimol/B2: 3.12627  Sterimol/B3: 4.46972
  Sterimol/B4: 6.70273  Sterimol/L: 17.2664 
 
 Surface and Volume Properties
  Accessible surface: 540.321  Positive charged surface: 328.932  Negative charged surface: 211.39  Volume: 263
  Hydrophobic surface: 359.79  Hydrophilic surface: 180.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00273225
ASINEX-ZINC02490704