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ENAMINE-ZINC05062396

 MMsINC code: MMs01581029
Type: Neutral
Formula: C17H19N3O6S
SMILES:   S(=O)(=O)(NCCC(=O)Nc1ccc(OC)nc1)c1cc2OCCOc2cc1
InChI:   InChI=1/C17H19N3O6S/c1-24-17-5-2-12(11-18-17)20-16(21)6-7-19-27(22,23)13-3-4-14-15(10-13)26-9-8-25-14/h2-5,10-11,19H,6-9H2,1H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=61.5265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.42 g/mol  logS: -2.45431  SlogP: 1.1685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463949  Sterimol/B1: 3.13131  Sterimol/B2: 3.74308  Sterimol/B3: 4.5963
  Sterimol/B4: 7.69777  Sterimol/L: 18.3908 
 
 Surface and Volume Properties
  Accessible surface: 652.8  Positive charged surface: 462.184  Negative charged surface: 190.616  Volume: 337.75
  Hydrophobic surface: 479.154  Hydrophilic surface: 173.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.