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CHEMDIV-ZINC02299872

 MMsINC code: MMs00873410
Type: Neutral
Formula: C15H13FN2OS
SMILES:   S(CC=C)C=1NC(=O)CC(C=1C#N)c1ccc(F)cc1
InChI:   InChI=1/C15H13FN2OS/c1-2-7-20-15-13(9-17)12(8-14(19)18-15)10-3-5-11(16)6-4-10/h2-6,12H,1,7-8H2,(H,18,19)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=47.2585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.346 g/mol  logS: -4.29518  SlogP: 3.08358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156459  Sterimol/B1: 3.38867  Sterimol/B2: 4.80856  Sterimol/B3: 5.28367
  Sterimol/B4: 5.84071  Sterimol/L: 14.4941 
 
 Surface and Volume Properties
  Accessible surface: 502.838  Positive charged surface: 239.613  Negative charged surface: 263.225  Volume: 263.375
  Hydrophobic surface: 305.268  Hydrophilic surface: 197.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.