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CHEMBLOCK-ZINC02192135

 MMsINC code: MMs00530292
Type: Neutral
Formula: C16H22F3N3O3S
SMILES:   s1cc(nc1NC(NC(=O)CCCC)(C(OCC)=O)C(F)(F)F)C1CC1
InChI:   InChI=1/C16H22F3N3O3S/c1-3-5-6-12(23)21-15(16(17,18)19,13(24)25-4-2)22-14-20-11(9-26-14)10-7-8-10/h9-10H,3-8H2,1-2H3,(H,20,22)(H,21,23)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=117.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.43 g/mol  logS: -4.55407  SlogP: 3.9804  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118872  Sterimol/B1: 2.37039  Sterimol/B2: 2.59366  Sterimol/B3: 6.3038
  Sterimol/B4: 9.02513  Sterimol/L: 17.7628 
 
 Surface and Volume Properties
  Accessible surface: 639.693  Positive charged surface: 396.18  Negative charged surface: 243.512  Volume: 339.375
  Hydrophobic surface: 404.381  Hydrophilic surface: 235.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.