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PUBCHEM-ZINC04952771

 MMsINC code: MMs03185869
Type: Neutral
Formula: C21H29FN2O3S
SMILES:   S1CC(N(C(=O)c2ccc(F)cc2)C1C1CCCCC1)C(=O)NCCCOC
InChI:   InChI=1/C21H29FN2O3S/c1-27-13-5-12-23-19(25)18-14-28-21(16-6-3-2-4-7-16)24(18)20(26)15-8-10-17(22)11-9-15/h8-11,16,18,21H,2-7,12-14H2,1H3,(H,23,25)/t18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=345.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.538 g/mol  logS: -5.4328  SlogP: 3.4424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843363  Sterimol/B1: 3.05791  Sterimol/B2: 5.37061  Sterimol/B3: 5.65299
  Sterimol/B4: 6.12436  Sterimol/L: 18.2063 
 
 Surface and Volume Properties
  Accessible surface: 661.605  Positive charged surface: 467.016  Negative charged surface: 194.589  Volume: 379.125
  Hydrophobic surface: 570.164  Hydrophilic surface: 91.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.