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COMGENEX-ZINC06740482

 MMsINC code: MMs01199319
Type: Neutral
Formula: C19H27FN2O2S
SMILES:   S1CC(N(C(=O)c2ccc(F)cc2)C1C(C)C)C(=O)NCCCCC
InChI:   InChI=1/C19H27FN2O2S/c1-4-5-6-11-21-17(23)16-12-25-19(13(2)3)22(16)18(24)14-7-9-15(20)10-8-14/h7-10,13,16,19H,4-6,11-12H2,1-3H3,(H,21,23)/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.501 g/mol  logS: -5.20419  SlogP: 3.6718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590014  Sterimol/B1: 3.76124  Sterimol/B2: 3.8374  Sterimol/B3: 4.57902
  Sterimol/B4: 6.19119  Sterimol/L: 18.0145 
 
 Surface and Volume Properties
  Accessible surface: 622.863  Positive charged surface: 407.846  Negative charged surface: 215.018  Volume: 352.75
  Hydrophobic surface: 485.393  Hydrophilic surface: 137.47
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.