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CHEMBRIDGE-ZINC04949392

 MMsINC code: MMs00813199
Type: Neutral
Formula: C11H8N2O4S
SMILES:   S\1\C(=C\c2ccc(cc2)C(O)=O)\C(=O)N/C/1=N/O
InChI:   InChI=1/C11H8N2O4S/c14-9-8(18-11(12-9)13-17)5-6-1-3-7(4-2-6)10(15)16/h1-5,17H,(H,15,16)(H,12,13,14)/b8-5+

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Potential Energy
Epot(MMFF94)=52.1828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.261 g/mol  logS: -2.87528  SlogP: 1.3339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274232  Sterimol/B1: 2.26767  Sterimol/B2: 2.51986  Sterimol/B3: 3.17197
  Sterimol/B4: 5.65656  Sterimol/L: 15.2659 
 
 Surface and Volume Properties
  Accessible surface: 447.884  Positive charged surface: 224.62  Negative charged surface: 223.264  Volume: 216.125
  Hydrophobic surface: 158.963  Hydrophilic surface: 288.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00813200
CHEMBRIDGE-ZINC04949392