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COMGENEX-ZINC00745926

 MMsINC code: MMs01127022
Type: Neutral
Formula: C22H25FN2O2S
SMILES:   S1CC(N(C(=O)c2ccccc2)C1c1cc(F)ccc1)C(=O)NC(C(C)C)C
InChI:   InChI=1/C22H25FN2O2S/c1-14(2)15(3)24-20(26)19-13-28-22(17-10-7-11-18(23)12-17)25(19)21(27)16-8-5-4-6-9-16/h4-12,14-15,19,22H,13H2,1-3H3,(H,24,26)/t15-,19-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=224.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.518 g/mol  logS: -5.73988  SlogP: 4.3383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100388  Sterimol/B1: 3.77908  Sterimol/B2: 3.85447  Sterimol/B3: 5.41747
  Sterimol/B4: 7.22916  Sterimol/L: 16.4998 
 
 Surface and Volume Properties
  Accessible surface: 632.164  Positive charged surface: 368.391  Negative charged surface: 263.772  Volume: 375.375
  Hydrophobic surface: 504.568  Hydrophilic surface: 127.596
 
 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.