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ENAMINE-ZINC03366919

 MMsINC code: MMs01399203
Type: Neutral
Formula: C23H21FN2O3S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)NCc1ccccc1F)cccc2)c1ccccc1
InChI:   InChI=1/C23H21FN2O3S/c24-21-13-7-6-9-18(21)15-25-23(27)22-14-17-8-4-5-10-19(17)16-26(22)30(28,29)20-11-2-1-3-12-20/h1-13,22H,14-16H2,(H,25,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.496 g/mol  logS: -5.48566  SlogP: 3.79047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124096  Sterimol/B1: 2.097  Sterimol/B2: 3.03626  Sterimol/B3: 5.54755
  Sterimol/B4: 9.26237  Sterimol/L: 16.6084 
 
 Surface and Volume Properties
  Accessible surface: 654.157  Positive charged surface: 359.213  Negative charged surface: 294.944  Volume: 381.625
  Hydrophobic surface: 583.429  Hydrophilic surface: 70.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.