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CHEMBRIDGE-ZINC02361813

 MMsINC code: MMs00708234
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+/m1/s1

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Potential Energy
Epot(MMFF94)=44.6323 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: 0.100144  Sterimol/B1: 2.41103  Sterimol/B2: 3.78878  Sterimol/B3: 3.9101
  Sterimol/B4: 9.58323  Sterimol/L: 13.691 
 
 Surface and Volume Properties
  Accessible surface: 541.233  Positive charged surface: 284.36  Negative charged surface: 256.873  Volume: 272.875
  Hydrophobic surface: 395.972  Hydrophilic surface: 145.261
 
 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


MMs00708235
CHEMBRIDGE-ZINC02361813