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APOLLO-ZINC00153456

 MMsINC code: MMs00044031
Type: Neutral
Formula: C14H9F3N2S
SMILES:   S(c1ccc(cc1N)C#N)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C14H9F3N2S/c15-14(16,17)10-2-1-3-11(7-10)20-13-5-4-9(8-18)6-12(13)19/h1-7H,19H2

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Potential Energy
Epot(MMFF94)=75.9103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.3 g/mol  logS: -5.3585  SlogP: 4.62198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15366  Sterimol/B1: 2.49172  Sterimol/B2: 3.7477  Sterimol/B3: 5.64741
  Sterimol/B4: 5.88665  Sterimol/L: 13.566 
 
 Surface and Volume Properties
  Accessible surface: 482.701  Positive charged surface: 204.924  Negative charged surface: 277.777  Volume: 246.375
  Hydrophobic surface: 220.64  Hydrophilic surface: 262.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.