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CHEMDIV-ZINC06186337

 MMsINC code: MMs00998116
Type: Ionized
Formula: C17H14FN2O6S-
SMILES:   S1C2N(C(=O)C2NC(=O)c2cc(F)ccc2)C(C(=O)[O-])=C(C1)COC(=O)C
InChI:   InChI=1/C17H15FN2O6S/c1-8(21)26-6-10-7-27-16-12(15(23)20(16)13(10)17(24)25)19-14(22)9-3-2-4-11(18)5-9/h2-5,12,16H,6-7H2,1H3,(H,19,22)(H,24,25)/p-1/t12-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.371 g/mol  logS: -4.31564  SlogP: -0.5937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766875  Sterimol/B1: 2.17365  Sterimol/B2: 3.25372  Sterimol/B3: 5.66103
  Sterimol/B4: 7.89377  Sterimol/L: 17.9058 
 
 Surface and Volume Properties
  Accessible surface: 613.651  Positive charged surface: 260.529  Negative charged surface: 324.24  Volume: 325.5
  Hydrophobic surface: 362.332  Hydrophilic surface: 251.319
 
 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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MMs00998115
CHEMDIV-ZINC06186337