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PUBCHEM-ZINC04847990

 MMsINC code: MMs03178527
Type: Neutral
Formula: C23H29FN2O2S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCC1)c1ccccc1F)CCCC
InChI:   InChI=1/C23H29FN2O2S/c1-2-3-14-26(21(27)16-18-11-8-15-29-18)22(19-12-6-7-13-20(19)24)23(28)25-17-9-4-5-10-17/h6-8,11-13,15,17,22H,2-5,9-10,14,16H2,1H3,(H,25,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.561 g/mol  logS: -5.52873  SlogP: 4.95397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320018  Sterimol/B1: 2.2401  Sterimol/B2: 4.78526  Sterimol/B3: 6.49964
  Sterimol/B4: 11.1968  Sterimol/L: 14.5036 
 
 Surface and Volume Properties
  Accessible surface: 694.695  Positive charged surface: 429.121  Negative charged surface: 265.574  Volume: 404.75
  Hydrophobic surface: 652.803  Hydrophilic surface: 41.892
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.