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ENAMINE-ZINC03547486

 MMsINC code: MMs01501568
Type: Neutral
Formula: C22H22F3N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)CCc1c2c([nH]c1)cccc2)c1cc(ccc1)C(F)
(F)F
InChI:   InChI=1/C22H22F3N3O3S/c23-22(24,25)17-4-3-5-18(14-17)32(30,31)28-12-10-27(11-13-28)21(29)9-8-16-15-26-20-7-2-1-6-19(16)20/h1-7,14-15,26H,8-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.496 g/mol  logS: -4.5716  SlogP: 3.96387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724993  Sterimol/B1: 2.66129  Sterimol/B2: 3.45814  Sterimol/B3: 5.51085
  Sterimol/B4: 8.18207  Sterimol/L: 18.9616 
 
 Surface and Volume Properties
  Accessible surface: 704.314  Positive charged surface: 367.51  Negative charged surface: 332.085  Volume: 397.25
  Hydrophobic surface: 469.411  Hydrophilic surface: 234.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.