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IBS-ZINC06755039

 MMsINC code: MMs01967630
Type: Ionized
Formula: C12H13N2O5S-
SMILES:   s1c2c(CC(OC2)(C)C)c(C(=O)[O-])c1NC(=O)C(=O)N
InChI:   InChI=1/C12H14N2O5S/c1-12(2)3-5-6(4-19-12)20-10(7(5)11(17)18)14-9(16)8(13)15/h3-4H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/p-1

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Potential Energy
Epot(MMFF94)=47.5397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.311 g/mol  logS: -3.1678  SlogP: -0.34693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475501  Sterimol/B1: 2.56159  Sterimol/B2: 4.07256  Sterimol/B3: 4.55055
  Sterimol/B4: 4.66041  Sterimol/L: 15.4851 
 
 Surface and Volume Properties
  Accessible surface: 477.607  Positive charged surface: 283.957  Negative charged surface: 193.65  Volume: 247.25
  Hydrophobic surface: 197.987  Hydrophilic surface: 279.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01967629
IBS-ZINC06755039