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ENAMINE-ZINC03254750

 MMsINC code: MMs01332819
Type: Neutral
Formula: C22H26F3N3O5S2
SMILES:   S(=O)(=O)(C(F)(F)F)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c(cc2)C
)c(NCC)cc1
InChI:   InChI=1/C22H26F3N3O5S2/c1-3-26-18-10-9-17(34(30,31)22(23,24)25)14-19(18)27-21(29)16-8-7-15(2)20(13-16)35(32,33)28-11-5-4-6-12-28/h7-10,13-14,26H,3-6,11-12H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.592 g/mol  logS: -5.58636  SlogP: 4.56712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783544  Sterimol/B1: 2.22021  Sterimol/B2: 4.00071  Sterimol/B3: 5.15926
  Sterimol/B4: 11.2937  Sterimol/L: 18.5821 
 
 Surface and Volume Properties
  Accessible surface: 756.976  Positive charged surface: 393.527  Negative charged surface: 363.45  Volume: 436.375
  Hydrophobic surface: 478.071  Hydrophilic surface: 278.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.