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ASINEX-ZINC04885253

 MMsINC code: MMs00393952
Type: Neutral
Formula: C19H23FN2O4S
SMILES:   S(CCC1(NC(C2C1C(=O)N(CC)C2=O)c1ccccc1F)C(OC)=O)C
InChI:   InChI=1/C19H23FN2O4S/c1-4-22-16(23)13-14(17(22)24)19(9-10-27-3,18(25)26-2)21-15(13)11-7-5-6-8-12(11)20/h5-8,13-15,21H,4,9-10H2,1-3H3/t13-,14+,15+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.467 g/mol  logS: -3.61392  SlogP: 1.8515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264605  Sterimol/B1: 2.58896  Sterimol/B2: 2.96303  Sterimol/B3: 6.91276
  Sterimol/B4: 10.239  Sterimol/L: 13.9618 
 
 Surface and Volume Properties
  Accessible surface: 632.474  Positive charged surface: 382.922  Negative charged surface: 249.552  Volume: 357.625
  Hydrophobic surface: 487.953  Hydrophilic surface: 144.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.