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ENAMINE-ZINC02376361

 MMsINC code: MMs01250478
Type: Neutral
Formula: C21H15FN4O4S
SMILES:   S(=O)(=O)(Nc1nc2c(nc1Nc1cc(ccc1)C(O)=O)cccc2)c1ccc(F)cc1
InChI:   InChI=1/C21H15FN4O4S/c22-14-8-10-16(11-9-14)31(29,30)26-20-19(24-17-6-1-2-7-18(17)25-20)23-15-5-3-4-13(12-15)21(27)28/h1-12H,(H,23,24)(H,25,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.439 g/mol  logS: -4.85314  SlogP: 4.0115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141671  Sterimol/B1: 2.46588  Sterimol/B2: 3.75489  Sterimol/B3: 5.40089
  Sterimol/B4: 9.39901  Sterimol/L: 15.2738 
 
 Surface and Volume Properties
  Accessible surface: 640.073  Positive charged surface: 310.693  Negative charged surface: 329.38  Volume: 366.25
  Hydrophobic surface: 434.358  Hydrophilic surface: 205.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs01250479
ENAMINE-ZINC02376361