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PUBCHEM-ZINC03624518

 MMsINC code: MMs03025404
Type: Neutral
Formula: C18H13F3N4O4S
SMILES:   S(Oc1ccccc1)(=O)(=O)NC(=O)Nc1nc(cc(n1)C(F)(F)F)-c1ccccc1
InChI:   InChI=1/C18H13F3N4O4S/c19-18(20,21)15-11-14(12-7-3-1-4-8-12)22-16(23-15)24-17(26)25-30(27,28)29-13-9-5-2-6-10-13/h1-11H,(H2,22,23,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.386 g/mol  logS: -6.71717  SlogP: 3.9192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644879  Sterimol/B1: 2.99885  Sterimol/B2: 3.80787  Sterimol/B3: 4.14678
  Sterimol/B4: 8.04887  Sterimol/L: 18.4311 
 
 Surface and Volume Properties
  Accessible surface: 644.945  Positive charged surface: 269.743  Negative charged surface: 369.666  Volume: 343
  Hydrophobic surface: 385.666  Hydrophilic surface: 259.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.