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ALFAAESAR-ZINC04798293

MMsINC code: MMs00025008

Type: Ionized
Formula: C12H7O4S-
SMILES:   S(=O)(=O)([O-])c1cc2c3c(oc2cc1)cccc3
InChI:   InChI=1/C12H8O4S/c13-17(14,15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h1-7H,(H,13,14,15)/p-1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=40.1829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.25 g/mol  logS: -4.79848  SlogP: 2.4901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141383  Sterimol/B1: 2.62004  Sterimol/B2: 2.82228  Sterimol/B3: 3.18525
  Sterimol/B4: 5.93697  Sterimol/L: 13.5273 
 
 Surface and Volume Properties
  Accessible surface: 415.379  Positive charged surface: 159.113  Negative charged surface: 244.51  Volume: 200.625
  Hydrophobic surface: 288.333  Hydrophilic surface: 127.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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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MMs00025007
ALFAAESAR-ZINC04798293