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CHEMBLOCK-ZINC04580467

 MMsINC code: MMs00559030
Type: Neutral
Formula: C18H17FN2O2S
SMILES:   S\1\C(=C/c2oc(cc2)-c2ccc(F)cc2)\C(=O)N(CC)/C/1=N\CC
InChI:   InChI=1/C18H17FN2O2S/c1-3-20-18-21(4-2)17(22)16(24-18)11-14-9-10-15(23-14)12-5-7-13(19)8-6-12/h5-11H,3-4H2,1-2H3/b16-11+,20-18+

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Potential Energy
Epot(MMFF94)=94.4418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.41 g/mol  logS: -6.17559  SlogP: 4.3978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177214  Sterimol/B1: 2.76624  Sterimol/B2: 2.95599  Sterimol/B3: 4.85362
  Sterimol/B4: 6.3722  Sterimol/L: 16.8469 
 
 Surface and Volume Properties
  Accessible surface: 573.335  Positive charged surface: 306.161  Negative charged surface: 267.174  Volume: 314.75
  Hydrophobic surface: 449.747  Hydrophilic surface: 123.588
 
 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.