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ENAMINE-ZINC06850880

 MMsINC code: MMs01706039
Type: Neutral
Formula: C15H16F3N3O2S
SMILES:   S(C(C(=O)c1ccc(OCC)cc1)C)c1nnc(n1C)C(F)(F)F
InChI:   InChI=1/C15H16F3N3O2S/c1-4-23-11-7-5-10(6-8-11)12(22)9(2)24-14-20-19-13(21(14)3)15(16,17)18/h5-9H,4H2,1-3H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=73.6086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.372 g/mol  logS: -5.19295  SlogP: 4.2668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03543  Sterimol/B1: 3.06358  Sterimol/B2: 3.13023  Sterimol/B3: 4.21846
  Sterimol/B4: 6.36618  Sterimol/L: 18.3195 
 
 Surface and Volume Properties
  Accessible surface: 581.767  Positive charged surface: 299.434  Negative charged surface: 282.334  Volume: 302.625
  Hydrophobic surface: 338.787  Hydrophilic surface: 242.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.