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CHEMBRIDGE-ZINC04892360

 MMsINC code: MMs00809026
Type: Neutral
Formula: C12H13NO5S
SMILES:   s1c(NC(=O)\C=C\C(O)=O)c(cc1C)C(OCC)=O
InChI:   InChI=1/C12H13NO5S/c1-3-18-12(17)8-6-7(2)19-11(8)13-9(14)4-5-10(15)16/h4-6H,3H2,1-2H3,(H,13,14)(H,15,16)/b5-4+

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Potential Energy
Epot(MMFF94)=25.3503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.304 g/mol  logS: -3.07597  SlogP: 1.81252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103196  Sterimol/B1: 2.38206  Sterimol/B2: 2.51203  Sterimol/B3: 2.52908
  Sterimol/B4: 8.94348  Sterimol/L: 16.1447 
 
 Surface and Volume Properties
  Accessible surface: 523.707  Positive charged surface: 299.5  Negative charged surface: 224.206  Volume: 246.75
  Hydrophobic surface: 328.017  Hydrophilic surface: 195.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00809027
CHEMBRIDGE-ZINC04892360