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CHEMBLOCK-ZINC04594172

 MMsINC code: MMs00560421
Type: Neutral
Formula: C16H18F3NO4S
SMILES:   S(=O)(=O)(N1CC(C)=C(CC1(C(OC)=O)C(F)(F)F)C)c1ccccc1
InChI:   InChI=1/C16H18F3NO4S/c1-11-9-15(14(21)24-3,16(17,18)19)20(10-12(11)2)25(22,23)13-7-5-4-6-8-13/h4-8H,9-10H2,1-3H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=120.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.383 g/mol  logS: -3.67353  SlogP: 3.3114  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.268039  Sterimol/B1: 4.29527  Sterimol/B2: 4.6203  Sterimol/B3: 4.92242
  Sterimol/B4: 5.27504  Sterimol/L: 13.6833 
 
 Surface and Volume Properties
  Accessible surface: 522.642  Positive charged surface: 297.927  Negative charged surface: 224.715  Volume: 306.5
  Hydrophobic surface: 399.753  Hydrophilic surface: 122.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.