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CHEMDIV-ZINC06745162

 MMsINC code: MMs01008851
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2399 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: 0.0240228  Sterimol/B1: 2.407  Sterimol/B2: 2.70625  Sterimol/B3: 4.19909
  Sterimol/B4: 6.81514  Sterimol/L: 19.8127 
 
 Surface and Volume Properties
  Accessible surface: 623.445  Positive charged surface: 304.973  Negative charged surface: 293.035  Volume: 328.25
  Hydrophobic surface: 371.797  Hydrophilic surface: 251.648
 
 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


MMs01008852
CHEMDIV-ZINC06745162