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ASINEX-ZINC04125829

 MMsINC code: MMs00306014
Type: Tautomer
Formula: C21H21FN2O4S
SMILES:   s1cccc1C1N(CCN2CCOCC2)C(=O)C(O)=C1C(=O)c1ccc(F)cc1
InChI:   InChI=1/C21H21FN2O4S/c22-15-5-3-14(4-6-15)19(25)17-18(16-2-1-13-29-16)24(21(27)20(17)26)8-7-23-9-11-28-12-10-23/h1-6,13,18,26H,7-12H2/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.473 g/mol  logS: -4.15362  SlogP: 2.8932  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.196627  Sterimol/B1: 2.47942  Sterimol/B2: 3.4231  Sterimol/B3: 7.70871
  Sterimol/B4: 8.64101  Sterimol/L: 15.9901 
 
 Surface and Volume Properties
  Accessible surface: 657.036  Positive charged surface: 391.222  Negative charged surface: 265.814  Volume: 374.125
  Hydrophobic surface: 537.826  Hydrophilic surface: 119.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00306013
ASINEX-ZINC04125829