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ENAMINE-ZINC03407018

 MMsINC code: MMs01423437
Type: Neutral
Formula: C22H26FN4O3S2+
SMILES:   s1c2CCCCc2c2c1nc(nc2NS(=O)(=O)c1cc(C)c(F)cc1)C[NH+]1CCOCC1
InChI:   InChI=1/C22H25FN4O3S2/c1-14-12-15(6-7-17(14)23)32(28,29)26-21-20-16-4-2-3-5-18(16)31-22(20)25-19(24-21)13-27-8-10-30-11-9-27/h6-7,12H,2-5,8-11,13H2,1H3,(H,24,25,26)/p+1

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Potential Energy
Epot(MMFF94)=49.2495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.605 g/mol  logS: -6.04039  SlogP: 2.49986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139456  Sterimol/B1: 2.44089  Sterimol/B2: 3.05876  Sterimol/B3: 6.1375
  Sterimol/B4: 11.0049  Sterimol/L: 16.2946 
 
 Surface and Volume Properties
  Accessible surface: 699.36  Positive charged surface: 461.387  Negative charged surface: 232.619  Volume: 420.875
  Hydrophobic surface: 575.698  Hydrophilic surface: 123.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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: 0
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Ions/Tautomers related molecules


MMs01423438
ENAMINE-ZINC03407018