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ASINEX-ZINC04903020

 MMsINC code: MMs00399712
Type: Neutral
Formula: C21H21FN2O4S
SMILES:   S(CCC(NC(=O)/C(/NC(=O)c1ccccc1)=C/c1ccc(F)cc1)C(O)=O)C
InChI:   InChI=1/C21H21FN2O4S/c1-29-12-11-17(21(27)28)23-20(26)18(13-14-7-9-16(22)10-8-14)24-19(25)15-5-3-2-4-6-15/h2-10,13,17H,11-12H2,1H3,(H,23,26)(H,24,25)(H,27,28)/b18-13+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.473 g/mol  logS: -5.52732  SlogP: 2.9191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556301  Sterimol/B1: 2.51715  Sterimol/B2: 5.07643  Sterimol/B3: 5.33118
  Sterimol/B4: 6.35721  Sterimol/L: 18.1262 
 
 Surface and Volume Properties
  Accessible surface: 623.656  Positive charged surface: 339.995  Negative charged surface: 283.661  Volume: 376.25
  Hydrophobic surface: 458.383  Hydrophilic surface: 165.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00399713
ASINEX-ZINC04903020