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IFLAB-ZINC05155089

 MMsINC code: MMs02076850
Type: Neutral
Formula: C15H14F3N3O2S
SMILES:   S(CC(=O)NCCc1ccccc1)C=1NC(=O)C=C(N=1)C(F)(F)F
InChI:   InChI=1/C15H14F3N3O2S/c16-15(17,18)11-8-12(22)21-14(20-11)24-9-13(23)19-7-6-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,19,23)(H,20,21,22)

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Potential Energy
Epot(MMFF94)=38.0456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.356 g/mol  logS: -5.09817  SlogP: 2.43037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332202  Sterimol/B1: 3.61718  Sterimol/B2: 3.61822  Sterimol/B3: 3.97054
  Sterimol/B4: 4.5109  Sterimol/L: 19.0738 
 
 Surface and Volume Properties
  Accessible surface: 591.712  Positive charged surface: 283.709  Negative charged surface: 308.003  Volume: 296.375
  Hydrophobic surface: 313.008  Hydrophilic surface: 278.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.