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MAYBRIDGE-ZINC04300376

 MMsINC code: MMs02163878
Type: Neutral
Formula: C15H13F3N2O3S
SMILES:   S(O\N=C(/N)\c1ccc(cc1)C(F)(F)F)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C15H13F3N2O3S/c1-10-2-8-13(9-3-10)24(21,22)23-20-14(19)11-4-6-12(7-5-11)15(16,17)18/h2-9H,1H3,(H2,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.34 g/mol  logS: -5.44197  SlogP: 3.35112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831455  Sterimol/B1: 2.33977  Sterimol/B2: 2.46797  Sterimol/B3: 5.44705
  Sterimol/B4: 7.55177  Sterimol/L: 15.6598 
 
 Surface and Volume Properties
  Accessible surface: 558.118  Positive charged surface: 232.047  Negative charged surface: 326.071  Volume: 287.75
  Hydrophobic surface: 323.431  Hydrophilic surface: 234.687
 
 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.