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CHEMBRIDGE-ZINC01147812

 MMsINC code: MMs00671730
Type: Tautomer
Formula: C21H15FN2O3S
SMILES:   s1cccc1/C(/O)=C\1/C(N(C(=O)C/1=O)c1nc(ccc1)C)c1ccc(F)cc1
InChI:   InChI=1/C21H15FN2O3S/c1-12-4-2-6-16(23-12)24-18(13-7-9-14(22)10-8-13)17(20(26)21(24)27)19(25)15-5-3-11-28-15/h2-11,18,25H,1H3/b19-17-/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.426 g/mol  logS: -5.15462  SlogP: 4.31242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.150896  Sterimol/B1: 4.24703  Sterimol/B2: 5.17916  Sterimol/B3: 5.20014
  Sterimol/B4: 5.82564  Sterimol/L: 15.3918 
 
 Surface and Volume Properties
  Accessible surface: 577.715  Positive charged surface: 295.832  Negative charged surface: 281.883  Volume: 344.125
  Hydrophobic surface: 453.436  Hydrophilic surface: 124.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00671727
CHEMBRIDGE-ZINC01147812