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MAYBRIDGE-ZINC00115870

 MMsINC code: MMs02134240
Type: Neutral
Formula: C10H9NO5S
SMILES:   s1ccc(C(OC)=O)c1NC(=O)\C=C\C(O)=O
InChI:   InChI=1/C10H9NO5S/c1-16-10(15)6-4-5-17-9(6)11-7(12)2-3-8(13)14/h2-5H,1H3,(H,11,12)(H,13,14)/b3-2+

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Potential Energy
Epot(MMFF94)=25.4842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.25 g/mol  logS: -2.43537  SlogP: 1.114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00470772  Sterimol/B1: 1.97275  Sterimol/B2: 2.37323  Sterimol/B3: 2.37686
  Sterimol/B4: 7.81046  Sterimol/L: 15.1934 
 
 Surface and Volume Properties
  Accessible surface: 459.577  Positive charged surface: 251.786  Negative charged surface: 207.792  Volume: 212.375
  Hydrophobic surface: 283.909  Hydrophilic surface: 175.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02134241
MAYBRIDGE-ZINC00115870