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ENAMINE-ZINC03395991

 MMsINC code: MMs01416987
Type: Neutral
Formula: C15H16F3N3O2S2
SMILES:   s1c2N=C(SCC(=O)NCC(F)(F)F)N(CC=C)C(=O)c2cc1CC
InChI:   InChI=1/C15H16F3N3O2S2/c1-3-5-21-13(23)10-6-9(4-2)25-12(10)20-14(21)24-7-11(22)19-8-15(16,17)18/h3,6H,1,4-5,7-8H2,2H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=45.7247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.438 g/mol  logS: -5.36526  SlogP: 3.77137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394607  Sterimol/B1: 2.26907  Sterimol/B2: 2.42289  Sterimol/B3: 3.78819
  Sterimol/B4: 10.0273  Sterimol/L: 17.7272 
 
 Surface and Volume Properties
  Accessible surface: 622.372  Positive charged surface: 322.47  Negative charged surface: 299.902  Volume: 321.125
  Hydrophobic surface: 330.041  Hydrophilic surface: 292.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.