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MDPI-ZINC04292657

 MMsINC code: MMs02186890
Type: Neutral
Formula: C15H9F3N2O4S
SMILES:   s1cccc1C(=O)\C(=N\Nc1ccc(cc1)C(O)=O)\C(=O)C(F)(F)F
InChI:   InChI=1/C15H9F3N2O4S/c16-15(17,18)13(22)11(12(21)10-2-1-7-25-10)20-19-9-5-3-8(4-6-9)14(23)24/h1-7,19H,(H,23,24)/b20-11+

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Potential Energy
Epot(MMFF94)=92.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.307 g/mol  logS: -4.82747  SlogP: 3.6484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737907  Sterimol/B1: 2.40124  Sterimol/B2: 3.61568  Sterimol/B3: 4.50953
  Sterimol/B4: 9.04705  Sterimol/L: 14.8464 
 
 Surface and Volume Properties
  Accessible surface: 557.561  Positive charged surface: 200.331  Negative charged surface: 357.23  Volume: 285
  Hydrophobic surface: 291.643  Hydrophilic surface: 265.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02186891
MDPI-ZINC04292657