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ASINEX-ZINC04125865

 MMsINC code: MMs00306030
Type: Ionized
Formula: C21H22FN2O4S+
SMILES:   s1cccc1C(=O)C1C(N(CC[NH+]2CCOCC2)C(=O)C1=O)c1ccccc1F
InChI:   InChI=1/C21H21FN2O4S/c22-15-5-2-1-4-14(15)18-17(19(25)16-6-3-13-29-16)20(26)21(27)24(18)8-7-23-9-11-28-12-10-23/h1-6,13,17-18H,7-12H2/p+1/t17-,18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.481 g/mol  logS: -4.02757  SlogP: 0.8493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123348  Sterimol/B1: 2.50742  Sterimol/B2: 3.28845  Sterimol/B3: 6.33975
  Sterimol/B4: 7.99656  Sterimol/L: 17.5656 
 
 Surface and Volume Properties
  Accessible surface: 636.625  Positive charged surface: 389.66  Negative charged surface: 246.965  Volume: 377
  Hydrophobic surface: 501.079  Hydrophilic surface: 135.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00306025
ASINEX-ZINC04125865