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ENAMINE-ZINC02646182

 MMsINC code: MMs01272318
Type: Ionized
Formula: C18H13ClF3N2O4S-
SMILES:   Clc1ccc(S(=O)(=O)NC(Cc2c3c([nH]c2)cccc3)C(=O)[O-])cc1C(F)(F)
F
InChI:   InChI=1/C18H14ClF3N2O4S/c19-14-6-5-11(8-13(14)18(20,21)22)29(27,28)24-16(17(25)26)7-10-9-23-15-4-2-1-3-12(10)15/h1-6,8-9,16,23-24H,7H2,(H,25,26)/p-1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.825 g/mol  logS: -5.38926  SlogP: 2.79107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122618  Sterimol/B1: 2.56693  Sterimol/B2: 3.36285  Sterimol/B3: 4.69874
  Sterimol/B4: 6.74657  Sterimol/L: 16.4325 
 
 Surface and Volume Properties
  Accessible surface: 604.268  Positive charged surface: 221.841  Negative charged surface: 379.443  Volume: 343.75
  Hydrophobic surface: 346.703  Hydrophilic surface: 257.565
 
 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:


MMs01272317
ENAMINE-ZINC02646182