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PUBCHEM-ZINC02861451

 MMsINC code: MMs02944330
Type: Neutral
Formula: C16H11F3N2OS
SMILES:   s1cc(nc1Nc1ccccc1C(F)(F)F)-c1ccc(O)cc1
InChI:   InChI=1/C16H11F3N2OS/c17-16(18,19)12-3-1-2-4-13(12)20-15-21-14(9-23-15)10-5-7-11(22)8-6-10/h1-9,22H,(H,20,21)

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Potential Energy
Epot(MMFF94)=89.9897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.337 g/mol  logS: -5.56635  SlogP: 5.5896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193458  Sterimol/B1: 2.48675  Sterimol/B2: 3.25451  Sterimol/B3: 3.34737
  Sterimol/B4: 5.59342  Sterimol/L: 16.7527 
 
 Surface and Volume Properties
  Accessible surface: 526.938  Positive charged surface: 227.465  Negative charged surface: 299.473  Volume: 275.75
  Hydrophobic surface: 354.65  Hydrophilic surface: 172.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.