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CHEMBRIDGE-ZINC02361817

 MMsINC code: MMs00708240
Type: Neutral
Formula: C14H13NO6S
SMILES:   s1c2c(nc1C(OC(=O)C)C(OC(=O)C)C(O)=O)cccc2
InChI:   InChI=1/C14H13NO6S/c1-7(16)20-11(12(14(18)19)21-8(2)17)13-15-9-5-3-4-6-10(9)22-13/h3-6,11-12H,1-2H3,(H,18,19)/t11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=38.0322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.325 g/mol  logS: -2.70227  SlogP: 2.0123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116635  Sterimol/B1: 2.26578  Sterimol/B2: 3.87232  Sterimol/B3: 3.87257
  Sterimol/B4: 10.213  Sterimol/L: 13.6553 
 
 Surface and Volume Properties
  Accessible surface: 538.579  Positive charged surface: 280.129  Negative charged surface: 258.451  Volume: 272.625
  Hydrophobic surface: 379.956  Hydrophilic surface: 158.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00708241
CHEMBRIDGE-ZINC02361817