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PUBCHEM-ZINC01018802

 MMsINC code: MMs02758403
Type: Neutral
Formula: C22H16FNO4S
SMILES:   S(CC(=O)Nc1cc(ccc1)C(O)=O)C1c2cc(F)ccc2Oc2c1cccc2
InChI:   InChI=1/C22H16FNO4S/c23-14-8-9-19-17(11-14)21(16-6-1-2-7-18(16)28-19)29-12-20(25)24-15-5-3-4-13(10-15)22(26)27/h1-11,21H,12H2,(H,24,25)(H,26,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.437 g/mol  logS: -6.92798  SlogP: 5.1864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113447  Sterimol/B1: 2.324  Sterimol/B2: 3.05857  Sterimol/B3: 5.57442
  Sterimol/B4: 9.17334  Sterimol/L: 16.9905 
 
 Surface and Volume Properties
  Accessible surface: 650.468  Positive charged surface: 341.477  Negative charged surface: 308.991  Volume: 358.5
  Hydrophobic surface: 483.158  Hydrophilic surface: 167.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02758404
PUBCHEM-ZINC01018802