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PUBCHEM-ZINC06520152

 MMsINC code: MMs03778668
Type: Ionized
Formula: C15H15N2O6S-
SMILES:   S(C=1N(COCCO)C(=O)NC(=O)C=1C)c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C15H16N2O6S/c1-9-12(19)16-15(22)17(8-23-6-5-18)13(9)24-11-4-2-3-10(7-11)14(20)21/h2-4,7,18H,5-6,8H2,1H3,(H,20,21)(H,16,19,22)/p-1

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Potential Energy
Epot(MMFF94)=9.72487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.359 g/mol  logS: -3.36996  SlogP: -0.1081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158299  Sterimol/B1: 2.21836  Sterimol/B2: 3.07899  Sterimol/B3: 6.2675
  Sterimol/B4: 8.38062  Sterimol/L: 14.5562 
 
 Surface and Volume Properties
  Accessible surface: 549.545  Positive charged surface: 298.072  Negative charged surface: 251.472  Volume: 302.25
  Hydrophobic surface: 285.551  Hydrophilic surface: 263.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs03778667
PUBCHEM-ZINC06520152