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ENAMINE-ZINC01151482

 MMsINC code: MMs01238642
Type: Neutral
Formula: C16H13F3N2O5S2
SMILES:   S(=O)(=O)(C)c1cc([N+](=O)[O-])c(SCC(=O)Nc2cc(ccc2)C(F)(F)F)c
c1
InChI:   InChI=1/C16H13F3N2O5S2/c1-28(25,26)12-5-6-14(13(8-12)21(23)24)27-9-15(22)20-11-4-2-3-10(7-11)16(17,18)19/h2-8H,9H2,1H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.415 g/mol  logS: -6.39018  SlogP: 4.0594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249563  Sterimol/B1: 2.11746  Sterimol/B2: 3.19527  Sterimol/B3: 4.71148
  Sterimol/B4: 6.56564  Sterimol/L: 19.7608 
 
 Surface and Volume Properties
  Accessible surface: 625.872  Positive charged surface: 235.267  Negative charged surface: 390.604  Volume: 328.875
  Hydrophobic surface: 318.78  Hydrophilic surface: 307.092
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.