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ASINEX-ZINC00198250

 MMsINC code: MMs00090682
Type: Neutral
Formula: C16H11F3N2OS
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)C(F)(F)F)cc1)C
InChI:   InChI=1/C16H11F3N2OS/c1-9-2-7-12-13(8-9)23-14(21-12)10-3-5-11(6-4-10)20-15(22)16(17,18)19/h2-8H,1H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=99.8102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.337 g/mol  logS: -6.51465  SlogP: 5.19242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00801281  Sterimol/B1: 2.58237  Sterimol/B2: 2.78302  Sterimol/B3: 3.76192
  Sterimol/B4: 4.48122  Sterimol/L: 18.1413 
 
 Surface and Volume Properties
  Accessible surface: 543.557  Positive charged surface: 231.591  Negative charged surface: 311.967  Volume: 278.375
  Hydrophobic surface: 361.636  Hydrophilic surface: 181.921
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.