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ASINEX-ZINC00799842

 MMsINC code: MMs00169567
Type: Ionized
Formula: C19H16NO5S-
SMILES:   S(=O)(=O)(NC(C(O)c1ccccc1)C(=O)[O-])c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H17NO5S/c21-18(14-7-2-1-3-8-14)17(19(22)23)20-26(24,25)16-11-10-13-6-4-5-9-15(13)12-16/h1-12,17-18,20-21H,(H,22,23)/p-1/t17-,18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.405 g/mol  logS: -4.92239  SlogP: 1.0657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136535  Sterimol/B1: 2.694  Sterimol/B2: 3.69137  Sterimol/B3: 4.79989
  Sterimol/B4: 7.69636  Sterimol/L: 15.2731 
 
 Surface and Volume Properties
  Accessible surface: 573.526  Positive charged surface: 263.499  Negative charged surface: 303.714  Volume: 326
  Hydrophobic surface: 421.91  Hydrophilic surface: 151.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00169566
ASINEX-ZINC00799842