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CHEMDIV-ZINC03644898

 MMsINC code: MMs00913342
Type: Neutral
Formula: C22H19N3O6S2
SMILES:   S(=O)(=O)(Nc1ccccc1C)c1ccc(NC(=O)CN2S(=O)(=O)c3c(cccc3)C2=O)
cc1
InChI:   InChI=1/C22H19N3O6S2/c1-15-6-2-4-8-19(15)24-32(28,29)17-12-10-16(11-13-17)23-21(26)14-25-22(27)18-7-3-5-9-20(18)33(25,30)31/h2-13,24H,14H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.541 g/mol  logS: -5.64521  SlogP: 2.57902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761687  Sterimol/B1: 2.49602  Sterimol/B2: 2.90378  Sterimol/B3: 6.24854
  Sterimol/B4: 6.65485  Sterimol/L: 19.6441 
 
 Surface and Volume Properties
  Accessible surface: 712.692  Positive charged surface: 350.716  Negative charged surface: 361.977  Volume: 404.375
  Hydrophobic surface: 498.633  Hydrophilic surface: 214.059
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.