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ASINEX-ZINC00169239

MMsINC code: MMs00083607

Type: Neutral
Formula: C13H17NO4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C13H17NO4S/c1-10-2-4-12(5-3-10)19(17,18)14-8-6-11(7-9-14)13(15)16/h2-5,11H,6-9H2,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=16.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.348 g/mol  logS: -2.07706  SlogP: 1.48032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210546  Sterimol/B1: 3.43166  Sterimol/B2: 3.67656  Sterimol/B3: 3.81806
  Sterimol/B4: 6.63121  Sterimol/L: 12.8304 
 
 Surface and Volume Properties
  Accessible surface: 479.741  Positive charged surface: 290.872  Negative charged surface: 188.869  Volume: 253.875
  Hydrophobic surface: 331.587  Hydrophilic surface: 148.154
 
 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


MMs00083608
ASINEX-ZINC00169239