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PUBCHEM-ZINC02007908

 MMsINC code: MMs02847331
Type: Neutral
Formula: C11H11NO5S
SMILES:   s1c2c(CCCC2)c(C(O)=O)c1NC(=O)C(O)=O
InChI:   InChI=1/C11H11NO5S/c13-8(11(16)17)12-9-7(10(14)15)5-3-1-2-4-6(5)18-9/h1-4H2,(H,12,13)(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=57.8903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.277 g/mol  logS: -2.60603  SlogP: 1.34814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366727  Sterimol/B1: 2.55713  Sterimol/B2: 3.47515  Sterimol/B3: 4.53925
  Sterimol/B4: 5.02281  Sterimol/L: 14.033 
 
 Surface and Volume Properties
  Accessible surface: 447.902  Positive charged surface: 268.018  Negative charged surface: 179.884  Volume: 221.625
  Hydrophobic surface: 214.414  Hydrophilic surface: 233.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02847332
PUBCHEM-ZINC02007908