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COMGENEX-ZINC06834728

 MMsINC code: MMs01213733
Type: Neutral
Formula: C21H29FN2O2S
SMILES:   S1CC(N(C(=O)c2ccc(F)cc2)C1C1CCCCC1)C(=O)NC(CC)C
InChI:   InChI=1/C21H29FN2O2S/c1-3-14(2)23-19(25)18-13-27-21(16-7-5-4-6-8-16)24(18)20(26)15-9-11-17(22)12-10-15/h9-12,14,16,18,21H,3-8,13H2,1-2H3,(H,23,25)/t14-,18+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.539 g/mol  logS: -5.94458  SlogP: 4.2044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13133  Sterimol/B1: 3.89345  Sterimol/B2: 3.98537  Sterimol/B3: 4.51745
  Sterimol/B4: 6.74017  Sterimol/L: 15.0001 
 
 Surface and Volume Properties
  Accessible surface: 617.009  Positive charged surface: 406.117  Negative charged surface: 210.892  Volume: 377.25
  Hydrophobic surface: 507.963  Hydrophilic surface: 109.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.