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CHEMBLOCK-ZINC04576429

 MMsINC code: MMs00558211
Type: Ionized
Formula: C21H19FNO5S-
SMILES:   s1cccc1/C(/O)=C/1\C(N(CCCCCC(=O)[O-])C(=O)C\1=O)c1ccccc1F
InChI:   InChI=1/C21H20FNO5S/c22-14-8-4-3-7-13(14)18-17(19(26)15-9-6-12-29-15)20(27)21(28)23(18)11-5-1-2-10-16(24)25/h3-4,6-9,12,18,26H,1-2,5,10-11H2,(H,24,25)/p-1/b19-17+/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.449 g/mol  logS: -4.70777  SlogP: 2.7147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109101  Sterimol/B1: 2.76191  Sterimol/B2: 3.25542  Sterimol/B3: 6.10762
  Sterimol/B4: 8.90825  Sterimol/L: 18.8218 
 
 Surface and Volume Properties
  Accessible surface: 663.888  Positive charged surface: 341.371  Negative charged surface: 322.517  Volume: 369
  Hydrophobic surface: 468.2  Hydrophilic surface: 195.688
 
 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:


MMs00558203
CHEMBLOCK-ZINC04576429