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COMGENEX-ZINC04422502

 MMsINC code: MMs01138656
Type: Neutral
Formula: C22H25FN2O2S
SMILES:   S1CC(N(C(=O)CCC)C1c1cc(F)ccc1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C22H25FN2O2S/c1-3-8-20(26)25-19(14-28-22(25)17-11-7-12-18(23)13-17)21(27)24-15(2)16-9-5-4-6-10-16/h4-7,9-13,15,19,22H,3,8,14H2,1-2H3,(H,24,27)/t15-,19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.518 g/mol  logS: -5.73348  SlogP: 4.6368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147132  Sterimol/B1: 2.61344  Sterimol/B2: 3.07925  Sterimol/B3: 6.46927
  Sterimol/B4: 8.19929  Sterimol/L: 17.0243 
 
 Surface and Volume Properties
  Accessible surface: 659.399  Positive charged surface: 394.853  Negative charged surface: 264.547  Volume: 382.125
  Hydrophobic surface: 545.857  Hydrophilic surface: 113.542
 
 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.