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ASINEX-ZINC00323624

 MMsINC code: MMs00118676
Type: Ionized
Formula: C18H20NO4S-
SMILES:   S(=O)(=O)(N(Cc1ccccc1)CC(C(=O)[O-])C)c1ccc(cc1)C
InChI:   InChI=1/C18H21NO4S/c1-14-8-10-17(11-9-14)24(22,23)19(12-15(2)18(20)21)13-16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3,(H,20,21)/p-1/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=31.7399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.427 g/mol  logS: -3.88024  SlogP: 1.83832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128036  Sterimol/B1: 2.57333  Sterimol/B2: 4.08043  Sterimol/B3: 5.72248
  Sterimol/B4: 6.63698  Sterimol/L: 16.1436 
 
 Surface and Volume Properties
  Accessible surface: 557.425  Positive charged surface: 286.723  Negative charged surface: 270.702  Volume: 327.875
  Hydrophobic surface: 411.633  Hydrophilic surface: 145.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00118675
ASINEX-ZINC00323624