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CHEMBLOCK-ZINC04689999

 MMsINC code: MMs00569684
Type: Neutral
Formula: C13H11F3N2O4S
SMILES:   s1cccc1C(=O)NC1(C(F)(F)F)C(C(OC)=O)=C(NC1=O)C
InChI:   InChI=1/C13H11F3N2O4S/c1-6-8(10(20)22-2)12(11(21)17-6,13(14,15)16)18-9(19)7-4-3-5-23-7/h3-5H,1-2H3,(H,17,21)(H,18,19)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=63.9654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.301 g/mol  logS: -3.73857  SlogP: 1.7757  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.310363  Sterimol/B1: 2.1343  Sterimol/B2: 3.39005  Sterimol/B3: 6.92716
  Sterimol/B4: 6.98924  Sterimol/L: 12.9146 
 
 Surface and Volume Properties
  Accessible surface: 507.754  Positive charged surface: 243.455  Negative charged surface: 264.299  Volume: 267
  Hydrophobic surface: 325.023  Hydrophilic surface: 182.731
 
 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.