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ENAMINE-ZINC05018470

 MMsINC code: MMs01575528
Type: Neutral
Formula: C15H16N2O5S
SMILES:   S(CC(OC(C)(C)C)=O)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C15H16N2O5S/c1-15(2,3)22-12(18)7-23-14-17-16-13(21-14)9-4-5-10-11(6-9)20-8-19-10/h4-6H,7-8H2,1-3H3

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Potential Energy
Epot(MMFF94)=74.4237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.368 g/mol  logS: -6.31995  SlogP: 2.8991  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0190604  Sterimol/B1: 2.40785  Sterimol/B2: 3.43555  Sterimol/B3: 4.23223
  Sterimol/B4: 4.83503  Sterimol/L: 20.2968 
 
 Surface and Volume Properties
  Accessible surface: 583.783  Positive charged surface: 350.708  Negative charged surface: 233.075  Volume: 295.25
  Hydrophobic surface: 345.803  Hydrophilic surface: 237.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.