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ENAMINE-ZINC02625164

 MMsINC code: MMs01258200
Type: Neutral
Formula: C15H19F3N2O5S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(OCC(=O)N)=O)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C15H19F3N2O5S/c1-9(2)6-12(14(22)25-8-13(19)21)20-26(23,24)11-5-3-4-10(7-11)15(16,17)18/h3-5,7,9,12,20H,6,8H2,1-2H3,(H2,19,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=53.4226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.386 g/mol  logS: -4.52556  SlogP: 1.7384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226198  Sterimol/B1: 2.45824  Sterimol/B2: 4.61523  Sterimol/B3: 6.85484
  Sterimol/B4: 7.05258  Sterimol/L: 15.2174 
 
 Surface and Volume Properties
  Accessible surface: 582.951  Positive charged surface: 299.697  Negative charged surface: 283.254  Volume: 319.625
  Hydrophobic surface: 249.902  Hydrophilic surface: 333.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.