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ASINEX-ZINC04885261

 MMsINC code: MMs00393955
Type: Neutral
Formula: C19H23FN2O4S
SMILES:   S(CCC1(NC(C2C1C(=O)N(CC)C2=O)c1cc(F)ccc1)C(OC)=O)C
InChI:   InChI=1/C19H23FN2O4S/c1-4-22-16(23)13-14(17(22)24)19(8-9-27-3,18(25)26-2)21-15(13)11-6-5-7-12(20)10-11/h5-7,10,13-15,21H,4,8-9H2,1-3H3/t13-,14-,15-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0792 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: 0.289377  Sterimol/B1: 2.41319  Sterimol/B2: 4.55163  Sterimol/B3: 4.67505
  Sterimol/B4: 8.58542  Sterimol/L: 13.6924 
 
 Surface and Volume Properties
  Accessible surface: 603.418  Positive charged surface: 367.487  Negative charged surface: 235.93  Volume: 357.375
  Hydrophobic surface: 465.408  Hydrophilic surface: 138.01
 
 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.