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NIH-ZINC03185201

 MMsINC code: MMs02525754
Type: Neutral
Formula: C16H14O9S2
SMILES:   S(=O)(=O)(CC(O)=O)c1ccc(Oc2ccc(S(=O)(=O)CC(O)=O)cc2)cc1
InChI:   InChI=1/C16H14O9S2/c17-15(18)9-26(21,22)13-5-1-11(2-6-13)25-12-3-7-14(8-4-12)27(23,24)10-16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20)

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Potential Energy
Epot(MMFF94)=39.1992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.411 g/mol  logS: -3.44065  SlogP: 1.1955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412571  Sterimol/B1: 3.58944  Sterimol/B2: 4.10487  Sterimol/B3: 4.37367
  Sterimol/B4: 4.5475  Sterimol/L: 20.6956 
 
 Surface and Volume Properties
  Accessible surface: 624.549  Positive charged surface: 307.161  Negative charged surface: 317.388  Volume: 325.375
  Hydrophobic surface: 317.769  Hydrophilic surface: 306.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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


MMs02525755
NIH-ZINC03185201