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ENAMINE-ZINC06785626

 MMsINC code: MMs01696312
Type: Tautomer
Formula: C20H27FN4O3S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(nc1)N(CC(=O)NCc1ccc(F)cc1)CC
InChI:   InChI=1/C20H27FN4O3S/c1-4-24(15-20(26)23-13-16-7-9-17(21)10-8-16)19-12-11-18(14-22-19)29(27,28)25(5-2)6-3/h7-12,14H,4-6,13,15H2,1-3H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -3.49605  SlogP: 2.6603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529301  Sterimol/B1: 2.5404  Sterimol/B2: 3.22947  Sterimol/B3: 4.63631
  Sterimol/B4: 10.1585  Sterimol/L: 19.2803 
 
 Surface and Volume Properties
  Accessible surface: 708.15  Positive charged surface: 448.337  Negative charged surface: 259.813  Volume: 397.5
  Hydrophobic surface: 529.681  Hydrophilic surface: 178.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01696311
ENAMINE-ZINC06785626