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ENAMINE-ZINC03381330

 MMsINC code: MMs01407144
Type: Neutral
Formula: C16H18N2O5S
SMILES:   S(=O)(=O)(NCC(OCC(=O)NCC)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C16H18N2O5S/c1-2-17-15(19)11-23-16(20)10-18-24(21,22)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,18H,2,10-11H2,1H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=39.7829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.395 g/mol  logS: -4.00869  SlogP: 0.7974  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0454564  Sterimol/B1: 3.31127  Sterimol/B2: 4.21531  Sterimol/B3: 4.558
  Sterimol/B4: 6.93969  Sterimol/L: 18.2707 
 
 Surface and Volume Properties
  Accessible surface: 618.124  Positive charged surface: 355.54  Negative charged surface: 251.466  Volume: 312.25
  Hydrophobic surface: 413.096  Hydrophilic surface: 205.028
 
 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.