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ENAMINE-ZINC06508828

 MMsINC code: MMs01665196
Type: Neutral
Formula: C15H16N2O5S
SMILES:   S(CC=1NC(=O)NCC=1C(OCC)=O)c1ccccc1C(O)=O
InChI:   InChI=1/C15H16N2O5S/c1-2-22-14(20)10-7-16-15(21)17-11(10)8-23-12-6-4-3-5-9(12)13(18)19/h3-6H,2,7-8H2,1H3,(H,18,19)(H2,16,17,21)

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Potential Energy
Epot(MMFF94)=43.1705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.368 g/mol  logS: -3.85465  SlogP: 1.6069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127226  Sterimol/B1: 2.41423  Sterimol/B2: 3.54859  Sterimol/B3: 3.8317
  Sterimol/B4: 10.0641  Sterimol/L: 13.3337 
 
 Surface and Volume Properties
  Accessible surface: 566.164  Positive charged surface: 352.876  Negative charged surface: 213.288  Volume: 290.875
  Hydrophobic surface: 294.202  Hydrophilic surface: 271.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01665197
ENAMINE-ZINC06508828