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IFLAB-ZINC02685054

 MMsINC code: MMs01993083
Type: Neutral
Formula: C19H15N3O6S
SMILES:   S(=O)(=O)(NCC(O)c1ccc([N+](=O)[O-])cc1)c1c2c3c(ccc2)C(=O)Nc3
cc1
InChI:   InChI=1/C19H15N3O6S/c23-16(11-4-6-12(7-5-11)22(25)26)10-20-29(27,28)17-9-8-15-18-13(17)2-1-3-14(18)19(24)21-15/h1-9,16,20,23H,10H2,(H,21,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.41 g/mol  logS: -5.78082  SlogP: 2.4211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162746  Sterimol/B1: 2.44057  Sterimol/B2: 4.65728  Sterimol/B3: 5.9418
  Sterimol/B4: 7.02461  Sterimol/L: 16.2802 
 
 Surface and Volume Properties
  Accessible surface: 616.98  Positive charged surface: 278.861  Negative charged surface: 331.09  Volume: 340.25
  Hydrophobic surface: 340.858  Hydrophilic surface: 276.122
 
 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: no related molecules available.