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IBS-ZINC00530870

 MMsINC code: MMs01747707
Type: Neutral
Formula: C16H17FN2OS
SMILES:   S1\C(=C\c2ccc(F)cc2)\C(=O)N=C1N1CCC(CC1)C
InChI:   InChI=1/C16H17FN2OS/c1-11-6-8-19(9-7-11)16-18-15(20)14(21-16)10-12-2-4-13(17)5-3-12/h2-5,10-11H,6-9H2,1H3/b14-10-

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Potential Energy
Epot(MMFF94)=62.4763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.389 g/mol  logS: -4.64379  SlogP: 3.5279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428138  Sterimol/B1: 2.51001  Sterimol/B2: 3.32259  Sterimol/B3: 4.26054
  Sterimol/B4: 6.67456  Sterimol/L: 16.4318 
 
 Surface and Volume Properties
  Accessible surface: 532.815  Positive charged surface: 325.403  Negative charged surface: 207.412  Volume: 282.375
  Hydrophobic surface: 410.026  Hydrophilic surface: 122.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.