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IBS-ZINC05052096

 MMsINC code: MMs01918854
Type: Neutral
Formula: C18H20N2O5S2
SMILES:   s1c2c(CCCC2)c(C(OC)=O)c1NS(=O)(=O)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C18H20N2O5S2/c1-11(21)19-12-7-9-13(10-8-12)27(23,24)20-17-16(18(22)25-2)14-5-3-4-6-15(14)26-17/h7-10,20H,3-6H2,1-2H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=77.9523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.499 g/mol  logS: -4.69172  SlogP: 3.17264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094437  Sterimol/B1: 2.44285  Sterimol/B2: 4.91497  Sterimol/B3: 6.27096
  Sterimol/B4: 6.68197  Sterimol/L: 16.6927 
 
 Surface and Volume Properties
  Accessible surface: 638.098  Positive charged surface: 404.614  Negative charged surface: 233.484  Volume: 350.25
  Hydrophobic surface: 476.955  Hydrophilic surface: 161.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.