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IBS-ZINC02282046

 MMsINC code: MMs01823103
Type: Ionized
Formula: C22H20NO3S-
SMILES:   s1cc(-c2ccc(cc2)-c2ccccc2)c(C(=O)[O-])c1NC(=O)C(C)(C)C
InChI:   InChI=1/C22H21NO3S/c1-22(2,3)21(26)23-19-18(20(24)25)17(13-27-19)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,23,26)(H,24,25)/p-1

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Potential Energy
Epot(MMFF94)=67.6452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -7.24726  SlogP: 4.4302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028139  Sterimol/B1: 3.25245  Sterimol/B2: 3.86954  Sterimol/B3: 4.00567
  Sterimol/B4: 4.75559  Sterimol/L: 20.6677 
 
 Surface and Volume Properties
  Accessible surface: 648.151  Positive charged surface: 349.459  Negative charged surface: 292.871  Volume: 362.875
  Hydrophobic surface: 512.977  Hydrophilic surface: 135.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01823102
IBS-ZINC02282046