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IBS-ZINC02399394

 MMsINC code: MMs01851307
Type: Neutral
Formula: C21H11F2N3O2S
SMILES:   S\1c2n(nc(n2)-c2ccc(F)cc2)C(=O)/C/1=C/c1oc(cc1)-c1ccc(F)cc1
InChI:   InChI=1/C21H11F2N3O2S/c22-14-5-1-12(2-6-14)17-10-9-16(28-17)11-18-20(27)26-21(29-18)24-19(25-26)13-3-7-15(23)8-4-13/h1-11H/b18-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.4 g/mol  logS: -9.20261  SlogP: 5.2703  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.37951e-07  Sterimol/B1: 2.17535  Sterimol/B2: 2.19465  Sterimol/B3: 3.98585
  Sterimol/B4: 7.24308  Sterimol/L: 19.9717 
 
 Surface and Volume Properties
  Accessible surface: 635.721  Positive charged surface: 285.742  Negative charged surface: 349.979  Volume: 345.375
  Hydrophobic surface: 531.953  Hydrophilic surface: 103.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.