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ENAMINE-ZINC03381327

 MMsINC code: MMs01407141
Type: Neutral
Formula: C18H22N2O5S
SMILES:   S(=O)(=O)(NCC(OCC(=O)NC(C)(C)C)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H22N2O5S/c1-18(2,3)20-16(21)12-25-17(22)11-19-26(23,24)15-9-8-13-6-4-5-7-14(13)10-15/h4-10,19H,11-12H2,1-3H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=59.8977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.449 g/mol  logS: -4.66311  SlogP: 1.576  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0497456  Sterimol/B1: 2.75142  Sterimol/B2: 4.5842  Sterimol/B3: 5.06207
  Sterimol/B4: 6.74092  Sterimol/L: 18.1791 
 
 Surface and Volume Properties
  Accessible surface: 648.287  Positive charged surface: 371.715  Negative charged surface: 267.078  Volume: 345.125
  Hydrophobic surface: 432.975  Hydrophilic surface: 215.312
 
 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.