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ENAMINE-ZINC03444821

 MMsINC code: MMs01446617
Type: Ionized
Formula: C19H13F6N2O4S-
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1cc(cc(c1)C(F)(F
)F)C(F)(F)F
InChI:   InChI=1/C19H14F6N2O4S/c20-18(21,22)11-6-12(19(23,24)25)8-13(7-11)32(30,31)27-16(17(28)29)5-10-9-26-15-4-2-1-3-14(10)15/h1-4,6-9,16,26-27H,5H2,(H,28,29)/p-1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.377 g/mol  logS: -5.71152  SlogP: 3.46797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122553  Sterimol/B1: 2.76505  Sterimol/B2: 3.1096  Sterimol/B3: 5.47315
  Sterimol/B4: 7.13362  Sterimol/L: 15.2991 
 
 Surface and Volume Properties
  Accessible surface: 631.865  Positive charged surface: 209.043  Negative charged surface: 419.846  Volume: 355.75
  Hydrophobic surface: 264.253  Hydrophilic surface: 367.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01446616
ENAMINE-ZINC03444821