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CHEMDIV-ZINC04178742

 MMsINC code: MMs00931028
Type: Neutral
Formula: C21H22F3N3OS
SMILES:   S(CC(=O)NC(C)c1ccccc1)C=1NC(CC(N=1)C(F)(F)F)c1ccccc1
InChI:   InChI=1/C21H22F3N3OS/c1-14(15-8-4-2-5-9-15)25-19(28)13-29-20-26-17(16-10-6-3-7-11-16)12-18(27-20)21(22,23)24/h2-11,14,17-18H,12-13H2,1H3,(H,25,28)(H,26,27)/t14-,17-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=80.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.487 g/mol  logS: -6.3749  SlogP: 5.2294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729483  Sterimol/B1: 2.10558  Sterimol/B2: 4.10663  Sterimol/B3: 4.18757
  Sterimol/B4: 7.77313  Sterimol/L: 19.1471 
 
 Surface and Volume Properties
  Accessible surface: 682.888  Positive charged surface: 351.169  Negative charged surface: 331.72  Volume: 377.625
  Hydrophobic surface: 468.985  Hydrophilic surface: 213.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.