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CHEMDIV-ZINC06745186

 MMsINC code: MMs01008857
Type: Neutral
Formula: C17H14F2N2O6S
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)/t12-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.369 g/mol  logS: -4.35017  SlogP: 0.8801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103034  Sterimol/B1: 2.29434  Sterimol/B2: 4.16957  Sterimol/B3: 4.37384
  Sterimol/B4: 8.07826  Sterimol/L: 16.6006 
 
 Surface and Volume Properties
  Accessible surface: 616.656  Positive charged surface: 297.187  Negative charged surface: 285.059  Volume: 328.875
  Hydrophobic surface: 377.116  Hydrophilic surface: 239.54
 
 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


MMs01008858
CHEMDIV-ZINC06745186