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ENAMINE-ZINC03179286

MMsINC code: MMs01296986

Type: Neutral
Formula: C19H15F2N3OS
SMILES:   S(C(F)F)c1ccc(cc1)\C=C\C(=O)Nc1nn(cc1)-c1ccccc1
InChI:   InChI=1/C19H15F2N3OS/c20-19(21)26-16-9-6-14(7-10-16)8-11-18(25)22-17-12-13-24(23-17)15-4-2-1-3-5-15/h1-13,19H,(H,22,23,25)/b11-8+

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Potential Energy
Epot(MMFF94)=72.2479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.411 g/mol  logS: -5.43113  SlogP: 5.2588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00198991  Sterimol/B1: 2.63632  Sterimol/B2: 2.63981  Sterimol/B3: 3.43126
  Sterimol/B4: 5.70356  Sterimol/L: 21.4595 
 
 Surface and Volume Properties
  Accessible surface: 619.561  Positive charged surface: 274.377  Negative charged surface: 345.184  Volume: 332.25
  Hydrophobic surface: 414.848  Hydrophilic surface: 204.713
 
 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.