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ENAMINE-ZINC05210330

 MMsINC code: MMs01596985
Type: Neutral
Formula: C19H17F2N3O2S
SMILES:   S(CC(=O)NC(C)c1ccc(F)cc1F)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C19H17F2N3O2S/c1-11-3-5-13(6-4-11)18-23-24-19(26-18)27-10-17(25)22-12(2)15-8-7-14(20)9-16(15)21/h3-9,12H,10H2,1-2H3,(H,22,25)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=62.6486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.426 g/mol  logS: -8.30661  SlogP: 4.38822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170686  Sterimol/B1: 3.03917  Sterimol/B2: 3.85747  Sterimol/B3: 4.40227
  Sterimol/B4: 4.42552  Sterimol/L: 21.775 
 
 Surface and Volume Properties
  Accessible surface: 656.489  Positive charged surface: 328.725  Negative charged surface: 327.764  Volume: 342.5
  Hydrophobic surface: 496.151  Hydrophilic surface: 160.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.