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PUBCHEM-ZINC06494371

 MMsINC code: MMs03767233
Type: Ionized
Formula: C19H16FN2O5S-
SMILES:   S(=O)(=O)([O-])c1cc(O)c2c(cc(NC(=O)NC(C)c3ccc(F)cc3)cc2)c1
InChI:   InChI=1/C19H17FN2O5S/c1-11(12-2-4-14(20)5-3-12)21-19(24)22-15-6-7-17-13(8-15)9-16(10-18(17)23)28(25,26)27/h2-11,23H,1H3,(H2,21,22,24)(H,25,26,27)/p-1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.41 g/mol  logS: -5.4558  SlogP: 3.5668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474031  Sterimol/B1: 2.27725  Sterimol/B2: 3.2464  Sterimol/B3: 6.15633
  Sterimol/B4: 6.5909  Sterimol/L: 19.6615 
 
 Surface and Volume Properties
  Accessible surface: 635.729  Positive charged surface: 283.943  Negative charged surface: 342.597  Volume: 341.625
  Hydrophobic surface: 405.891  Hydrophilic surface: 229.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 3  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:


MMs03767232
PUBCHEM-ZINC06494371