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MAYBRIDGE-ZINC01040233

 MMsINC code: MMs02153647
Type: Neutral
Formula: C7H6F3N3OS
SMILES:   s1ccnc1C1=NNC(O)(C1)C(F)(F)F
InChI:   InChI=1/C7H6F3N3OS/c8-7(9,10)6(14)3-4(12-13-6)5-11-1-2-15-5/h1-2,13-14H,3H2/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=79.7638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.205 g/mol  logS: -1.15047  SlogP: 1.5113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786517  Sterimol/B1: 2.66679  Sterimol/B2: 3.24547  Sterimol/B3: 3.62113
  Sterimol/B4: 4.53574  Sterimol/L: 12.3871 
 
 Surface and Volume Properties
  Accessible surface: 382.35  Positive charged surface: 164.401  Negative charged surface: 217.948  Volume: 170.75
  Hydrophobic surface: 177.096  Hydrophilic surface: 205.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.