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MAYBRIDGE-ZINC00125953

 MMsINC code: MMs02136302
Type: Neutral
Formula: C12H9F3N4S
SMILES:   s1c(ccc1-c1n[nH]cc1)-c1nn(C)c(c1)C(F)(F)F
InChI:   InChI=1/C12H9F3N4S/c1-19-11(12(13,14)15)6-8(18-19)10-3-2-9(20-10)7-4-5-16-17-7/h2-6H,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=44.2573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.292 g/mol  logS: -3.74215  SlogP: 4.2282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00837649  Sterimol/B1: 2.51301  Sterimol/B2: 2.81501  Sterimol/B3: 2.8151
  Sterimol/B4: 5.71271  Sterimol/L: 15.5047 
 
 Surface and Volume Properties
  Accessible surface: 491.214  Positive charged surface: 232.918  Negative charged surface: 258.297  Volume: 238.875
  Hydrophobic surface: 271.624  Hydrophilic surface: 219.59
 
 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.