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PUBCHEM-ZINC05527683

 MMsINC code: MMs03298337
Type: Neutral
Formula: C9H10F3N3S
SMILES:   S(C)c1nc(cc(n1)NCC=C)C(F)(F)F
InChI:   InChI=1/C9H10F3N3S/c1-3-4-13-7-5-6(9(10,11)12)14-8(15-7)16-2/h3,5H,1,4H2,2H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=17.7564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.26 g/mol  logS: -3.7243  SlogP: 3.1267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354218  Sterimol/B1: 2.64012  Sterimol/B2: 2.82422  Sterimol/B3: 3.21218
  Sterimol/B4: 6.06112  Sterimol/L: 14.4245 
 
 Surface and Volume Properties
  Accessible surface: 447.601  Positive charged surface: 202.401  Negative charged surface: 245.2  Volume: 205.875
  Hydrophobic surface: 179.792  Hydrophilic surface: 267.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.