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IFLAB-ZINC04162509

 MMsINC code: MMs02023085
Type: Neutral
Formula: C17H14F4N2O3S
SMILES:   s1cccc1C(=O)C1C(NC(=O)N(C)C1(O)C(F)(F)F)c1cc(F)ccc1
InChI:   InChI=1/C17H14F4N2O3S/c1-23-15(25)22-13(9-4-2-5-10(18)8-9)12(16(23,26)17(19,20)21)14(24)11-6-3-7-27-11/h2-8,12-13,26H,1H3,(H,22,25)/t12-,13-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=73.9523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.368 g/mol  logS: -4.30887  SlogP: 3.8487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208814  Sterimol/B1: 3.31833  Sterimol/B2: 4.35173  Sterimol/B3: 4.94794
  Sterimol/B4: 5.08717  Sterimol/L: 12.8717 
 
 Surface and Volume Properties
  Accessible surface: 504.633  Positive charged surface: 256.161  Negative charged surface: 248.472  Volume: 309.625
  Hydrophobic surface: 339.642  Hydrophilic surface: 164.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.