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IBS-ZINC06760732

 MMsINC code: MMs01971354
Type: Ionized
Formula: C12H11NO6S-2
SMILES:   s1c2c(CC(OC2)(C)C)c(C(=O)[O-])c1NC(=O)C(=O)[O-]
InChI:   InChI=1/C12H13NO6S/c1-12(2)3-5-6(4-19-12)20-9(7(5)10(15)16)13-8(14)11(17)18/h3-4H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/p-2

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Potential Energy
Epot(MMFF94)=83.6905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.287 g/mol  logS: -3.14553  SlogP: -1.08233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615668  Sterimol/B1: 2.56172  Sterimol/B2: 4.06906  Sterimol/B3: 4.37857
  Sterimol/B4: 4.76293  Sterimol/L: 15.0246 
 
 Surface and Volume Properties
  Accessible surface: 470.607  Positive charged surface: 240.536  Negative charged surface: 230.07  Volume: 239.25
  Hydrophobic surface: 198.003  Hydrophilic surface: 272.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  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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MMs01971353
IBS-ZINC06760732