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CHEMSTAR-ZINC04556381

 MMsINC code: MMs01119506
Type: Ionized
Formula: C17H13F2N2O6S-
SMILES:   S1C2N(C(=O)C2NC(=O)c2ccc(F)cc2F)C(C(=O)[O-])=C(C1)COC(=O)C
InChI:   InChI=1/C17H14F2N2O6S/c1-7(22)27-5-8-6-28-16-12(15(24)21(16)13(8)17(25)26)20-14(23)10-3-2-9(18)4-11(10)19/h2-4,12,16H,5-6H2,1H3,(H,20,23)(H,25,26)/p-1/t12-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.361 g/mol  logS: -4.61062  SlogP: -0.4546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819075  Sterimol/B1: 2.52267  Sterimol/B2: 3.39167  Sterimol/B3: 5.43719
  Sterimol/B4: 6.0424  Sterimol/L: 18.4985 
 
 Surface and Volume Properties
  Accessible surface: 622.699  Positive charged surface: 247.683  Negative charged surface: 341.098  Volume: 329.5
  Hydrophobic surface: 374.252  Hydrophilic surface: 248.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01119505
CHEMSTAR-ZINC04556381