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COMGENEX-ZINC06836310

 MMsINC code: MMs01214955
Type: Neutral
Formula: C20H25FN2O2S
SMILES:   S1CC(N(C(=O)c2ccc(F)cc2)C1C1CCCCC1)C(=O)NC1CC1
InChI:   InChI=1/C20H25FN2O2S/c21-15-8-6-13(7-9-15)19(25)23-17(18(24)22-16-10-11-16)12-26-20(23)14-4-2-1-3-5-14/h6-9,14,16-17,20H,1-5,10-12H2,(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)=166.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.496 g/mol  logS: -5.64077  SlogP: 3.5683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137246  Sterimol/B1: 3.03451  Sterimol/B2: 3.33504  Sterimol/B3: 5.12271
  Sterimol/B4: 7.28018  Sterimol/L: 15.5028 
 
 Surface and Volume Properties
  Accessible surface: 592.696  Positive charged surface: 374.188  Negative charged surface: 218.508  Volume: 349.625
  Hydrophobic surface: 467.355  Hydrophilic surface: 125.341
 
 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.