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MAYBRIDGE-ZINC04361660

 MMsINC code: MMs02170663
Type: Neutral
Formula: C13H14F3NO4S3
SMILES:   s1c(c2c(C=CCC2)c1S(=NS(=O)(=O)C(F)(F)F)C)C(OCC)=O
InChI:   InChI=1/C13H14F3NO4S3/c1-3-21-11(18)10-8-6-4-5-7-9(8)12(22-10)23(2)17-24(19,20)13(14,15)16/h5,7H,3-4,6H2,1-2H3/t23-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.45 g/mol  logS: -5.32775  SlogP: 4.04937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116403  Sterimol/B1: 2.10429  Sterimol/B2: 4.23269  Sterimol/B3: 4.64435
  Sterimol/B4: 9.40391  Sterimol/L: 15.4209 
 
 Surface and Volume Properties
  Accessible surface: 591.224  Positive charged surface: 279.528  Negative charged surface: 311.696  Volume: 303
  Hydrophobic surface: 353.838  Hydrophilic surface: 237.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 1
  Chiral centers: 0
 
 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.