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MAYBRIDGE-ZINC01032420

 MMsINC code: MMs02149794
Type: Neutral
Formula: C21H16F3N3O2S2
SMILES:   s1cccc1-c1n(nc(c1)C(F)(F)F)-c1ccc(NS(=O)(=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C21H16F3N3O2S2/c1-14-4-10-17(11-5-14)31(28,29)26-15-6-8-16(9-7-15)27-18(19-3-2-12-30-19)13-20(25-27)21(22,23)24/h2-13,26H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.504 g/mol  logS: -6.90175  SlogP: 6.04032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135764  Sterimol/B1: 2.44078  Sterimol/B2: 4.04231  Sterimol/B3: 6.85449
  Sterimol/B4: 8.25088  Sterimol/L: 15.11 
 
 Surface and Volume Properties
  Accessible surface: 672.572  Positive charged surface: 283.728  Negative charged surface: 388.844  Volume: 378.75
  Hydrophobic surface: 468.885  Hydrophilic surface: 203.687
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.