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ENAMINE-ZINC03444824

 MMsINC code: MMs01446619
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6597 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: 0.493157  Sterimol/B1: 2.097  Sterimol/B2: 4.83663  Sterimol/B3: 5.65708
  Sterimol/B4: 8.50291  Sterimol/L: 12.553 
 
 Surface and Volume Properties
  Accessible surface: 559.858  Positive charged surface: 220.142  Negative charged surface: 336.919  Volume: 358.375
  Hydrophobic surface: 207.842  Hydrophilic surface: 352.016
 
 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


MMs01446620
ENAMINE-ZINC03444824