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ENAMINE-ZINC02641761

 MMsINC code: MMs01269486
Type: Tautomer
Formula: C21H22F2N4O3S2
SMILES:   s1c2CCCCc2c2c1nc(nc2NS(=O)(=O)c1cc(F)ccc1F)CN1CCOCC1
InChI:   InChI=1/C21H22F2N4O3S2/c22-13-5-6-15(23)17(11-13)32(28,29)26-20-19-14-3-1-2-4-16(14)31-21(19)25-18(24-20)12-27-7-9-30-10-8-27/h5-6,11H,1-4,7-10,12H2,(H,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.56 g/mol  logS: -6.19929  SlogP: 3.74764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145702  Sterimol/B1: 2.43986  Sterimol/B2: 3.07332  Sterimol/B3: 6.7525
  Sterimol/B4: 9.17912  Sterimol/L: 16.1569 
 
 Surface and Volume Properties
  Accessible surface: 634.888  Positive charged surface: 404.674  Negative charged surface: 227.85  Volume: 398.875
  Hydrophobic surface: 515.071  Hydrophilic surface: 119.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Parent related molecule:


MMs01269485
ENAMINE-ZINC02641761