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CHEMBLOCK-ZINC04576429

 MMsINC code: MMs00558210
Type: Ionized
Formula: C21H19FNO5S-
SMILES:   s1cccc1C(=O)C1C(N(CCCCCC(=O)[O-])C(=O)C1=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/h3-4,6-9,12,17-18H,1-2,5,10-11H2,(H,24,25)/p-1/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.449 g/mol  logS: -4.60611  SlogP: 2.2445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180982  Sterimol/B1: 2.5001  Sterimol/B2: 4.02888  Sterimol/B3: 6.92991
  Sterimol/B4: 8.98667  Sterimol/L: 17.9232 
 
 Surface and Volume Properties
  Accessible surface: 654.488  Positive charged surface: 328.446  Negative charged surface: 326.042  Volume: 368.625
  Hydrophobic surface: 455.004  Hydrophilic surface: 199.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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