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NCID-ZINC01618921

 MMsINC code: MMs02267571
Type: Ionized
Formula: C21H16FN2O5S-
SMILES:   S(=O)(=O)(NC(C(=O)[O-])c1ccccc1)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChI:   InChI=1/C21H17FN2O5S/c22-16-8-6-15(7-9-16)20(25)23-17-10-12-18(13-11-17)30(28,29)24-19(21(26)27)14-4-2-1-3-5-14/h1-13,19,24H,(H,23,25)(H,26,27)/p-1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.432 g/mol  logS: -5.51202  SlogP: 1.943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08385  Sterimol/B1: 2.46804  Sterimol/B2: 3.69529  Sterimol/B3: 4.08831
  Sterimol/B4: 8.70222  Sterimol/L: 18.4573 
 
 Surface and Volume Properties
  Accessible surface: 656.476  Positive charged surface: 298.054  Negative charged surface: 358.423  Volume: 366.5
  Hydrophobic surface: 464.194  Hydrophilic surface: 192.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02267570
NCID-ZINC01618921