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ENAMINE-ZINC03331529

 MMsINC code: MMs01377050
Type: Neutral
Formula: C20H24FN3O4S
SMILES:   S(=O)(=O)(NC(CCC(=O)N)C(=O)NCc1ccc(F)cc1)c1cc(ccc1C)C
InChI:   InChI=1/C20H24FN3O4S/c1-13-3-4-14(2)18(11-13)29(27,28)24-17(9-10-19(22)25)20(26)23-12-15-5-7-16(21)8-6-15/h3-8,11,17,24H,9-10,12H2,1-2H3,(H2,22,25)(H,23,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.493 g/mol  logS: -4.45495  SlogP: 1.93774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240404  Sterimol/B1: 2.11889  Sterimol/B2: 2.92258  Sterimol/B3: 7.53582
  Sterimol/B4: 10.8196  Sterimol/L: 14.5739 
 
 Surface and Volume Properties
  Accessible surface: 683.3  Positive charged surface: 396.814  Negative charged surface: 286.486  Volume: 381.625
  Hydrophobic surface: 486.944  Hydrophilic surface: 196.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.