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IFLAB-ZINC04270533

 MMsINC code: MMs02032611
Type: Neutral
Formula: C15H15NO6S2
SMILES:   S(=O)(=O)(C)c1cc(S(=O)(=O)Nc2ccc(cc2)C(OC)=O)ccc1
InChI:   InChI=1/C15H15NO6S2/c1-22-15(17)11-6-8-12(9-7-11)16-24(20,21)14-5-3-4-13(10-14)23(2,18)19/h3-10,16H,1-2H3

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Potential Energy
Epot(MMFF94)=60.2875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.418 g/mol  logS: -3.56914  SlogP: 1.6775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103551  Sterimol/B1: 2.64271  Sterimol/B2: 3.6928  Sterimol/B3: 4.39447
  Sterimol/B4: 6.74217  Sterimol/L: 17.1659 
 
 Surface and Volume Properties
  Accessible surface: 573.478  Positive charged surface: 310.15  Negative charged surface: 263.328  Volume: 303.75
  Hydrophobic surface: 387.244  Hydrophilic surface: 186.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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.