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PUBCHEM-ZINC02047294

 MMsINC code: MMs02865316
Type: Neutral
Formula: C10H9NO6S
SMILES:   s1c2c(CCOC2)c(C(O)=O)c1NC(=O)C(O)=O
InChI:   InChI=1/C10H9NO6S/c12-7(10(15)16)11-8-6(9(13)14)4-1-2-17-3-5(4)18-8/h1-3H2,(H,11,12)(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=68.1331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.249 g/mol  logS: -1.97021  SlogP: 0.80847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322994  Sterimol/B1: 2.84237  Sterimol/B2: 3.00278  Sterimol/B3: 4.34756
  Sterimol/B4: 5.30055  Sterimol/L: 14.1296 
 
 Surface and Volume Properties
  Accessible surface: 441.648  Positive charged surface: 259.902  Negative charged surface: 181.746  Volume: 211.5
  Hydrophobic surface: 180.579  Hydrophilic surface: 261.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02865317
PUBCHEM-ZINC02047294