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ASINEX-ZINC00084451

 MMsINC code: MMs00071964
Type: Neutral
Formula: C14H15NO4S
SMILES:   S(=O)(=O)(NC(CC)C(O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C14H15NO4S/c1-2-13(14(16)17)15-20(18,19)12-8-7-10-5-3-4-6-11(10)9-12/h3-9,13,15H,2H2,1H3,(H,16,17)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=30.3634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.343 g/mol  logS: -3.62556  SlogP: 1.9813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198799  Sterimol/B1: 2.53875  Sterimol/B2: 3.8711  Sterimol/B3: 4.96634
  Sterimol/B4: 6.73893  Sterimol/L: 13.1734 
 
 Surface and Volume Properties
  Accessible surface: 483.541  Positive charged surface: 254.626  Negative charged surface: 222.197  Volume: 257.25
  Hydrophobic surface: 306.235  Hydrophilic surface: 177.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00071965
ASINEX-ZINC00084451