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CHEMDIV-ZINC01113800

 MMsINC code: MMs00862938
Type: Neutral
Formula: C21H21FN2O4S
SMILES:   S(=O)(=O)(c1c(nn(C(C)(C)C)c1OC(=O)c1ccc(F)cc1)C)c1ccccc1
InChI:   InChI=1/C21H21FN2O4S/c1-14-18(29(26,27)17-8-6-5-7-9-17)19(24(23-14)21(2,3)4)28-20(25)15-10-12-16(22)13-11-15/h5-13H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.473 g/mol  logS: -5.6948  SlogP: 4.44912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21937  Sterimol/B1: 2.78621  Sterimol/B2: 4.22009  Sterimol/B3: 5.98456
  Sterimol/B4: 7.55506  Sterimol/L: 14.7754 
 
 Surface and Volume Properties
  Accessible surface: 638.356  Positive charged surface: 323.591  Negative charged surface: 314.765  Volume: 372
  Hydrophobic surface: 525.631  Hydrophilic surface: 112.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.