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IBS-ZINC02226694

 MMsINC code: MMs01808785
Type: Neutral
Formula: C22H23FN4O5S
SMILES:   S(=O)(=O)(n1cc(c2c1cccc2)\C=C(/NC(=O)c1ccccc1F)\C(=O)NCCO)N(
C)C
InChI:   InChI=1/C22H23FN4O5S/c1-26(2)33(31,32)27-14-15(16-7-4-6-10-20(16)27)13-19(22(30)24-11-12-28)25-21(29)17-8-3-5-9-18(17)23/h3-10,13-14,28H,11-12H2,1-2H3,(H,24,30)(H,25,29)/b19-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.513 g/mol  logS: -4.31516  SlogP: 1.3143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604493  Sterimol/B1: 3.30294  Sterimol/B2: 4.2524  Sterimol/B3: 5.30878
  Sterimol/B4: 9.85419  Sterimol/L: 16.7123 
 
 Surface and Volume Properties
  Accessible surface: 686.503  Positive charged surface: 412.531  Negative charged surface: 268.29  Volume: 418.125
  Hydrophobic surface: 521.502  Hydrophilic surface: 165.001
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.