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CHEMDIV-ZINC06318103

 MMsINC code: MMs00998421
Type: Neutral
Formula: C17H15FN2O6S
SMILES:   S1C2N(C(=O)C2NC(=O)c2ccccc2F)C(C(O)=O)=C(C1)COC(=O)C
InChI:   InChI=1/C17H15FN2O6S/c1-8(21)26-6-9-7-27-16-12(15(23)20(16)13(9)17(24)25)19-14(22)10-4-2-3-5-11(10)18/h2-5,12,16H,6-7H2,1H3,(H,19,22)(H,24,25)/t12-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.379 g/mol  logS: -4.05519  SlogP: 0.741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442355  Sterimol/B1: 2.35279  Sterimol/B2: 3.99555  Sterimol/B3: 4.17652
  Sterimol/B4: 6.81438  Sterimol/L: 19.6825 
 
 Surface and Volume Properties
  Accessible surface: 617.294  Positive charged surface: 312.625  Negative charged surface: 278.004  Volume: 324.5
  Hydrophobic surface: 365.816  Hydrophilic surface: 251.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00998422
CHEMDIV-ZINC06318103