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COMGENEX-ZINC06872292

 MMsINC code: MMs01219262
Type: Neutral
Formula: C19H25F3N2O2S
SMILES:   S1CC(=O)N(C(CC(C)C)C(=O)NC(C)C)C1c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C19H25F3N2O2S/c1-11(2)9-15(17(26)23-12(3)4)24-16(25)10-27-18(24)13-5-7-14(8-6-13)19(20,21)22/h5-8,11-12,15,18H,9-10H2,1-4H3,(H,23,26)/t15-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.481 g/mol  logS: -5.88943  SlogP: 4.6257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216952  Sterimol/B1: 2.84307  Sterimol/B2: 4.18586  Sterimol/B3: 5.65193
  Sterimol/B4: 7.29584  Sterimol/L: 16.1638 
 
 Surface and Volume Properties
  Accessible surface: 606.258  Positive charged surface: 326.514  Negative charged surface: 279.744  Volume: 362.25
  Hydrophobic surface: 348.462  Hydrophilic surface: 257.796
 
 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.