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ASINEX-ZINC01359729

 MMsINC code: MMs00245791
Type: Neutral
Formula: C20H20FN3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)c1onc(n1)-c1ccc(F)cc1)c1ccc(cc1)C
InChI:   InChI=1/C20H20FN3O3S/c1-14-4-10-18(11-5-14)28(25,26)24-12-2-3-16(13-24)20-22-19(23-27-20)15-6-8-17(21)9-7-15/h4-11,16H,2-3,12-13H2,1H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=68.1463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.462 g/mol  logS: -6.1225  SlogP: 3.75242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075682  Sterimol/B1: 2.0945  Sterimol/B2: 3.21483  Sterimol/B3: 5.50068
  Sterimol/B4: 9.43962  Sterimol/L: 16.7546 
 
 Surface and Volume Properties
  Accessible surface: 643.702  Positive charged surface: 349.431  Negative charged surface: 294.271  Volume: 354.875
  Hydrophobic surface: 542.057  Hydrophilic surface: 101.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.