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COMGENEX-ZINC06838012

 MMsINC code: MMs01216150
Type: Neutral
Formula: C20H27FN2O2S
SMILES:   S1CC(N(C(=O)c2ccc(F)cc2)C1C1CCCCC1)C(=O)NCCC
InChI:   InChI=1/C20H27FN2O2S/c1-2-12-22-18(24)17-13-26-20(15-6-4-3-5-7-15)23(17)19(25)14-8-10-16(21)11-9-14/h8-11,15,17,20H,2-7,12-13H2,1H3,(H,22,24)/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.512 g/mol  logS: -5.61737  SlogP: 3.8159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132168  Sterimol/B1: 3.33783  Sterimol/B2: 5.23695  Sterimol/B3: 5.26729
  Sterimol/B4: 5.39153  Sterimol/L: 16.2717 
 
 Surface and Volume Properties
  Accessible surface: 606.709  Positive charged surface: 404.768  Negative charged surface: 201.942  Volume: 359.625
  Hydrophobic surface: 500.566  Hydrophilic surface: 106.143
 
 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.