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IBS-ZINC02196008

 MMsINC code: MMs01798829
Type: Neutral
Formula: C21H19F3N4O5S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(NC(=O)c2ccccc2)(C(OCC)=O)C(F)(F)F)
cc1
InChI:   InChI=1/C21H19F3N4O5S2/c1-2-33-18(30)20(21(22,23)24,27-17(29)14-6-4-3-5-7-14)26-15-8-10-16(11-9-15)35(31,32)28-19-25-12-13-34-19/h3-13,26H,2H2,1H3,(H,25,28)(H,27,29)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=131.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.532 g/mol  logS: -6.12935  SlogP: 4.0274  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.289246  Sterimol/B1: 2.37169  Sterimol/B2: 4.50315  Sterimol/B3: 6.31745
  Sterimol/B4: 10.1379  Sterimol/L: 15.1743 
 
 Surface and Volume Properties
  Accessible surface: 716.547  Positive charged surface: 357.936  Negative charged surface: 358.611  Volume: 418.5
  Hydrophobic surface: 456.618  Hydrophilic surface: 259.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.