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PUBCHEM-ZINC05537613

 MMsINC code: MMs03301524
Type: Ionized
Formula: C11H11N2O4S-
SMILES:   s1c(C)c(C)c(C(=O)N)c1NC(=O)\C=C\C(=O)[O-]
InChI:   InChI=1/C11H12N2O4S/c1-5-6(2)18-11(9(5)10(12)17)13-7(14)3-4-8(15)16/h3-4H,1-2H3,(H2,12,17)(H,13,14)(H,15,16)/p-1/b4-3+

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Potential Energy
Epot(MMFF94)=9.0163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.285 g/mol  logS: -3.04007  SlogP: -0.29156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140349  Sterimol/B1: 2.16243  Sterimol/B2: 2.63872  Sterimol/B3: 4.61578
  Sterimol/B4: 5.51949  Sterimol/L: 14.9111 
 
 Surface and Volume Properties
  Accessible surface: 474.228  Positive charged surface: 230.199  Negative charged surface: 244.029  Volume: 229.375
  Hydrophobic surface: 230.443  Hydrophilic surface: 243.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03301523
PUBCHEM-ZINC05537613