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ENAMINE-ZINC03444821

 MMsINC code: MMs01446616
Type: Neutral
Formula: C19H14F6N2O4S
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)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.385 g/mol  logS: -5.45107  SlogP: 4.80267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119306  Sterimol/B1: 2.51301  Sterimol/B2: 4.03396  Sterimol/B3: 4.42414
  Sterimol/B4: 6.98756  Sterimol/L: 15.3224 
 
 Surface and Volume Properties
  Accessible surface: 624.545  Positive charged surface: 231.259  Negative charged surface: 390.49  Volume: 353.75
  Hydrophobic surface: 258.865  Hydrophilic surface: 365.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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: 0
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Ions/Tautomers related molecules


MMs01446617
ENAMINE-ZINC03444821