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ASINEX-ZINC01376090

 MMsINC code: MMs00250850
Type: Neutral
Formula: C24H23FN2O2S
SMILES:   s1cccc1C(=O)N(C(C(=O)NC1CCCC1)c1ccccc1)c1ccccc1F
InChI:   InChI=1/C24H23FN2O2S/c25-19-13-6-7-14-20(19)27(24(29)21-15-8-16-30-21)22(17-9-2-1-3-10-17)23(28)26-18-11-4-5-12-18/h1-3,6-10,13-16,18,22H,4-5,11-12H2,(H,26,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.755 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: 0.305354  Sterimol/B1: 2.4386  Sterimol/B2: 3.24275  Sterimol/B3: 7.58139
  Sterimol/B4: 11.0087  Sterimol/L: 14.104 
 
 Surface and Volume Properties
  Accessible surface: 634.497  Positive charged surface: 371.627  Negative charged surface: 262.871  Volume: 393.5
  Hydrophobic surface: 594.035  Hydrophilic surface: 40.462
 
 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.