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COMGENEX-ZINC04572837

 MMsINC code: MMs01147935
Type: Neutral
Formula: C24H29FN2O2S
SMILES:   S1CC(N(C(=O)c2ccc(cc2)C)C1c1ccc(F)cc1)C(=O)NCCCCCC
InChI:   InChI=1/C24H29FN2O2S/c1-3-4-5-6-15-26-22(28)21-16-30-24(19-11-13-20(25)14-12-19)27(21)23(29)18-9-7-17(2)8-10-18/h7-14,21,24H,3-6,15-16H2,1-2H3,(H,26,28)/t21-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.572 g/mol  logS: -7.23048  SlogP: 5.18252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097054  Sterimol/B1: 2.85291  Sterimol/B2: 4.31856  Sterimol/B3: 6.07011
  Sterimol/B4: 6.66367  Sterimol/L: 20.884 
 
 Surface and Volume Properties
  Accessible surface: 725.167  Positive charged surface: 472.737  Negative charged surface: 252.43  Volume: 413.875
  Hydrophobic surface: 618.384  Hydrophilic surface: 106.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.