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COMGENEX-ZINC04799140

 MMsINC code: MMs01162886
Type: Neutral
Formula: C19H27FN2O2S
SMILES:   S1CC(N(C(=O)C(C)C)C1c1cc(F)ccc1)C(=O)NCCCCC
InChI:   InChI=1/C19H27FN2O2S/c1-4-5-6-10-21-17(23)16-12-25-19(22(16)18(24)13(2)3)14-8-7-9-15(20)11-14/h7-9,11,13,16,19H,4-6,10,12H2,1-3H3,(H,21,23)/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.501 g/mol  logS: -4.88434  SlogP: 3.8262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161173  Sterimol/B1: 3.77853  Sterimol/B2: 4.83509  Sterimol/B3: 5.77737
  Sterimol/B4: 7.03567  Sterimol/L: 16.1869 
 
 Surface and Volume Properties
  Accessible surface: 634.316  Positive charged surface: 421.347  Negative charged surface: 212.969  Volume: 357.125
  Hydrophobic surface: 504.717  Hydrophilic surface: 129.599
 
 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.