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ENAMINE-ZINC03346721

 MMsINC code: MMs01386816
Type: Neutral
Formula: C21H20F3N3O5S
SMILES:   S(=O)(=O)(NC(C(OCC(=O)N(CCC#N)c1ccccc1)=O)C)c1cc(ccc1)C(F)(F
)F
InChI:   InChI=1/C21H20F3N3O5S/c1-15(26-33(30,31)18-10-5-7-16(13-18)21(22,23)24)20(29)32-14-19(28)27(12-6-11-25)17-8-3-2-4-9-17/h2-5,7-10,13,15,26H,6,12,14H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.467 g/mol  logS: -5.16452  SlogP: 3.17378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154632  Sterimol/B1: 2.09859  Sterimol/B2: 2.5271  Sterimol/B3: 8.26492
  Sterimol/B4: 9.26283  Sterimol/L: 16.7129 
 
 Surface and Volume Properties
  Accessible surface: 738.267  Positive charged surface: 341.817  Negative charged surface: 396.45  Volume: 402.125
  Hydrophobic surface: 403.148  Hydrophilic surface: 335.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.