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NCID-ZINC01626953

 MMsINC code: MMs02273278
Type: Ionized
Formula: C15H16NO7S-
SMILES:   S(C(=O)C(OCC)=O)CC(NC(OCc1ccccc1)=O)C(=O)[O-]
InChI:   InChI=1/C15H17NO7S/c1-2-22-13(19)14(20)24-9-11(12(17)18)16-15(21)23-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,16,21)(H,17,18)/p-1/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=45.4396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.359 g/mol  logS: -3.97869  SlogP: 0.1206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066465  Sterimol/B1: 2.66789  Sterimol/B2: 2.67411  Sterimol/B3: 5.24133
  Sterimol/B4: 8.14667  Sterimol/L: 18.3176 
 
 Surface and Volume Properties
  Accessible surface: 631.572  Positive charged surface: 343.197  Negative charged surface: 288.375  Volume: 310.25
  Hydrophobic surface: 368.161  Hydrophilic surface: 263.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02273277
NCID-ZINC01626953