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ENAMINE-ZINC02363082

 MMsINC code: MMs01250328
Type: Ionized
Formula: C19H15N2O6S-
SMILES:   S1C(Nc2cc(ccc2)C(=O)[O-])C(=O)N(Cc2cc(ccc2)C(OC)=O)C1=O
InChI:   InChI=1/C19H16N2O6S/c1-27-18(25)13-6-2-4-11(8-13)10-21-16(22)15(28-19(21)26)20-14-7-3-5-12(9-14)17(23)24/h2-9,15,20H,10H2,1H3,(H,23,24)/p-1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.403 g/mol  logS: -5.09212  SlogP: 1.7367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075604  Sterimol/B1: 2.18554  Sterimol/B2: 3.54023  Sterimol/B3: 4.77537
  Sterimol/B4: 9.14604  Sterimol/L: 16.0215 
 
 Surface and Volume Properties
  Accessible surface: 635.594  Positive charged surface: 333.092  Negative charged surface: 302.502  Volume: 347.75
  Hydrophobic surface: 379.796  Hydrophilic surface: 255.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01250327
ENAMINE-ZINC02363082