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PUBCHEM-ZINC00982783

 MMsINC code: MMs02748878
Type: Neutral
Formula: C26H26F3N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NC(CC)C)c1cc(ccc1)C(F)(F)F)c
1ccccc1
InChI:   InChI=1/C26H26F3N3O4S/c1-3-18(2)30-25(34)22-14-7-8-15-23(22)31-24(33)17-32(37(35,36)21-12-5-4-6-13-21)20-11-9-10-19(16-20)26(27,28)29/h4-16,18H,3,17H2,1-2H3,(H,30,34)(H,31,33)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.571 g/mol  logS: -7.1776  SlogP: 5.3792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150948  Sterimol/B1: 4.42341  Sterimol/B2: 4.76802  Sterimol/B3: 6.06143
  Sterimol/B4: 8.31211  Sterimol/L: 18.2951 
 
 Surface and Volume Properties
  Accessible surface: 769.369  Positive charged surface: 399.658  Negative charged surface: 369.711  Volume: 464.25
  Hydrophobic surface: 542.604  Hydrophilic surface: 226.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.