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ENAMINE-ZINC00615647

 MMsINC code: MMs01233935
Type: Neutral
Formula: C11H9NO5S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc(O)c(cc1)C(O)=O
InChI:   InChI=1/C11H9NO5S2/c13-9-6-7(3-4-8(9)11(14)15)12-19(16,17)10-2-1-5-18-10/h1-6,12-13H,(H,14,15)

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Potential Energy
Epot(MMFF94)=54.0554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.327 g/mol  logS: -2.61918  SlogP: 1.9527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196706  Sterimol/B1: 3.26818  Sterimol/B2: 3.75168  Sterimol/B3: 4.17006
  Sterimol/B4: 6.05527  Sterimol/L: 12.7538 
 
 Surface and Volume Properties
  Accessible surface: 457.479  Positive charged surface: 220.156  Negative charged surface: 237.323  Volume: 234.5
  Hydrophobic surface: 243.225  Hydrophilic surface: 214.254
 
 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


MMs01233936
ENAMINE-ZINC00615647