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ASINEX-ZINC01364223

 MMsINC code: MMs00247917
Type: Neutral
Formula: C17H16FN3O3S2
SMILES:   s1cccc1-c1nc(on1)C1CCCN(S(=O)(=O)c2cc(F)ccc2)C1
InChI:   InChI=1/C17H16FN3O3S2/c18-13-5-1-6-14(10-13)26(22,23)21-8-2-4-12(11-21)17-19-16(20-24-17)15-7-3-9-25-15/h1,3,5-7,9-10,12H,2,4,8,11H2/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=54.6793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.463 g/mol  logS: -5.27113  SlogP: 3.5055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842503  Sterimol/B1: 2.71941  Sterimol/B2: 3.70288  Sterimol/B3: 5.63907
  Sterimol/B4: 7.01246  Sterimol/L: 16.5633 
 
 Surface and Volume Properties
  Accessible surface: 597.685  Positive charged surface: 287.844  Negative charged surface: 309.841  Volume: 330.75
  Hydrophobic surface: 491.803  Hydrophilic surface: 105.882
 
 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.