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ENAMINE-ZINC03529761

 MMsINC code: MMs01493050
Type: Neutral
Formula: C17H12F4N2S
SMILES:   S=C1N(C(F)F)C(=C(N1C(F)F)c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H12F4N2S/c18-15(19)22-13(11-7-3-1-4-8-11)14(12-9-5-2-6-10-12)23(16(20)21)17(22)24/h1-10,15-16H

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Potential Energy
Epot(MMFF94)=93.1996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.355 g/mol  logS: -5.57217  SlogP: 5.6999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133457  Sterimol/B1: 2.37657  Sterimol/B2: 3.00031  Sterimol/B3: 3.54574
  Sterimol/B4: 9.56726  Sterimol/L: 11.6781 
 
 Surface and Volume Properties
  Accessible surface: 514.661  Positive charged surface: 220.219  Negative charged surface: 294.441  Volume: 293
  Hydrophobic surface: 319.145  Hydrophilic surface: 195.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.