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ENAMINE-ZINC03381331

 MMsINC code: MMs01407145
Type: Neutral
Formula: C17H18N2O5S
SMILES:   S(=O)(=O)(NCC(OCC(=O)NCC=C)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C17H18N2O5S/c1-2-9-18-16(20)12-24-17(21)11-19-25(22,23)15-8-7-13-5-3-4-6-14(13)10-15/h2-8,10,19H,1,9,11-12H2,(H,18,20)

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Potential Energy
Epot(MMFF94)=40.0447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.406 g/mol  logS: -4.17771  SlogP: 0.9635  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0444768  Sterimol/B1: 2.98784  Sterimol/B2: 3.74487  Sterimol/B3: 4.84856
  Sterimol/B4: 7.43142  Sterimol/L: 19.1668 
 
 Surface and Volume Properties
  Accessible surface: 641.067  Positive charged surface: 349.811  Negative charged surface: 281.197  Volume: 325.375
  Hydrophobic surface: 396.069  Hydrophilic surface: 244.998
 
 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.