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CHEMBRIDGE-ZINC00624311

 MMsINC code: MMs00636663
Type: Tautomer
Formula: C20H12BrFN2O3S
SMILES:   Brc1cc(ccc1)C\1N(C(=O)C(=O)/C/1=C(/O)\c1ccc(F)cc1)c1sccn1
InChI:   InChI=1/C20H12BrFN2O3S/c21-13-3-1-2-12(10-13)16-15(17(25)11-4-6-14(22)7-5-11)18(26)19(27)24(16)20-23-8-9-28-20/h1-10,16,25H/b17-15-/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.295 g/mol  logS: -6.5432  SlogP: 4.7665  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.270782  Sterimol/B1: 2.52807  Sterimol/B2: 5.24314  Sterimol/B3: 5.82243
  Sterimol/B4: 8.33615  Sterimol/L: 14.3215 
 
 Surface and Volume Properties
  Accessible surface: 592.317  Positive charged surface: 261.362  Negative charged surface: 330.955  Volume: 356
  Hydrophobic surface: 458.115  Hydrophilic surface: 134.202
 
 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: 0
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Parent related molecule:


MMs00636660
CHEMBRIDGE-ZINC00624311