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ENAMINE-ZINC03407798

 MMsINC code: MMs01423849
Type: Neutral
Formula: C21H19F2N3O6S2
SMILES:   S(CC(=O)NC1CCS(=O)(=O)C1)C1=N\C(=C\c2occc2)\C(=O)N1c1ccc(OC(
F)F)cc1
InChI:   InChI=1/C21H19F2N3O6S2/c22-20(23)32-15-5-3-14(4-6-15)26-19(28)17(10-16-2-1-8-31-16)25-21(26)33-11-18(27)24-13-7-9-34(29,30)12-13/h1-6,8,10,13,20H,7,9,11-12H2,(H,24,27)/b17-10+/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=113.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.526 g/mol  logS: -6.01918  SlogP: 3.0811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416881  Sterimol/B1: 2.47832  Sterimol/B2: 3.47583  Sterimol/B3: 4.2625
  Sterimol/B4: 13.6615  Sterimol/L: 18.8114 
 
 Surface and Volume Properties
  Accessible surface: 767.225  Positive charged surface: 403.466  Negative charged surface: 363.759  Volume: 413.625
  Hydrophobic surface: 500.831  Hydrophilic surface: 266.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.