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ASINEX-ZINC01376095

 MMsINC code: MMs00250855
Type: Neutral
Formula: C24H23FN2O2S
SMILES:   s1cccc1C(=O)N(C(C(=O)NC1CCCC1)c1ccccc1)c1ccc(F)cc1
InChI:   InChI=1/C24H23FN2O2S/c25-18-12-14-20(15-13-18)27(24(29)21-11-6-16-30-21)22(17-7-2-1-3-8-17)23(28)26-19-9-4-5-10-19/h1-3,6-8,11-16,19,22H,4-5,9-10H2,(H,26,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.524 g/mol  logS: -6.24692  SlogP: 5.4296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.398491  Sterimol/B1: 2.54331  Sterimol/B2: 6.59834  Sterimol/B3: 7.28281
  Sterimol/B4: 8.25641  Sterimol/L: 13.2161 
 
 Surface and Volume Properties
  Accessible surface: 652.032  Positive charged surface: 369.87  Negative charged surface: 282.162  Volume: 390.875
  Hydrophobic surface: 612.238  Hydrophilic surface: 39.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.