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ASINEX-ZINC00922075

 MMsINC code: MMs00221690
Type: Neutral
Formula: C28H29FN2O4S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCCC1)c1ccc(F)cc1)c1ccc(cc1)C(OC)=
O
InChI:   InChI=1/C28H29FN2O4S/c1-35-28(34)20-11-15-23(16-12-20)31(25(32)18-24-8-5-17-36-24)26(19-9-13-21(29)14-10-19)27(33)30-22-6-3-2-4-7-22/h5,8-17,22,26H,2-4,6-7,18H2,1H3,(H,30,33)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.614 g/mol  logS: -7.20534  SlogP: 5.53517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179549  Sterimol/B1: 2.56379  Sterimol/B2: 3.64819  Sterimol/B3: 7.81875
  Sterimol/B4: 12.2752  Sterimol/L: 18.0116 
 
 Surface and Volume Properties
  Accessible surface: 790.431  Positive charged surface: 500.369  Negative charged surface: 290.063  Volume: 471.75
  Hydrophobic surface: 713.746  Hydrophilic surface: 76.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.