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CHEMDIV-ZINC06745162

 MMsINC code: MMs01008852
Type: Ionized
Formula: C17H13F2N2O6S-
SMILES:   S1C2N(C(=O)C2NC(=O)c2c(F)cccc2F)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)11-9(18)3-2-4-10(11)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)=57.8515 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: 0.0690728  Sterimol/B1: 2.15509  Sterimol/B2: 3.027  Sterimol/B3: 5.68833
  Sterimol/B4: 7.90027  Sterimol/L: 17.81 
 
 Surface and Volume Properties
  Accessible surface: 618.408  Positive charged surface: 264.961  Negative charged surface: 324.468  Volume: 326.875
  Hydrophobic surface: 368.398  Hydrophilic surface: 250.01
 
 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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MMs01008851
CHEMDIV-ZINC06745162