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ENAMINE-ZINC01475729

 MMsINC code: MMs01241871
Type: Neutral
Formula: C16H10F6N2O5S2
SMILES:   S(=O)(=O)(CC(=O)Nc1ccccc1SC(F)(F)F)c1ccc(cc1[N+](=O)[O-])C(F
)(F)F
InChI:   InChI=1/C16H10F6N2O5S2/c17-15(18,19)9-5-6-13(11(7-9)24(26)27)31(28,29)8-14(25)23-10-3-1-2-4-12(10)30-16(20,21)22/h1-7H,8H2,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.385 g/mol  logS: -7.52913  SlogP: 5.3693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367065  Sterimol/B1: 2.54145  Sterimol/B2: 3.12636  Sterimol/B3: 3.78986
  Sterimol/B4: 8.00096  Sterimol/L: 17.651 
 
 Surface and Volume Properties
  Accessible surface: 622.919  Positive charged surface: 175.496  Negative charged surface: 447.423  Volume: 335.75
  Hydrophobic surface: 252.194  Hydrophilic surface: 370.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.