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MAYBRIDGE-ZINC01028139

 MMsINC code: MMs02148944
Type: Neutral
Formula: C20H18F3N5OS2
SMILES:   s1nc(nc1N1CCN(CC1)C(=O)Nc1ccc(SC(F)(F)F)cc1)-c1ccccc1
InChI:   InChI=1/C20H18F3N5OS2/c21-20(22,23)30-16-8-6-15(7-9-16)24-18(29)27-10-12-28(13-11-27)19-25-17(26-31-19)14-4-2-1-3-5-14/h1-9H,10-13H2,(H,24,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.524 g/mol  logS: -7.97701  SlogP: 5.591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499974  Sterimol/B1: 3.07  Sterimol/B2: 3.49001  Sterimol/B3: 5.2387
  Sterimol/B4: 6.26729  Sterimol/L: 22.4087 
 
 Surface and Volume Properties
  Accessible surface: 699.635  Positive charged surface: 384.138  Negative charged surface: 315.497  Volume: 387.125
  Hydrophobic surface: 476.638  Hydrophilic surface: 222.997
 
 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.