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PUBCHEM-ZINC02870961

 MMsINC code: MMs02948600
Type: Neutral
Formula: C22H15N3O5S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cc3c(-c4c(cccc4)C3=O)cc2)
cc1
InChI:   InChI=1/C22H15N3O5S3/c26-21-19-4-2-1-3-17(19)18-10-9-16(13-20(18)21)33(29,30)24-14-5-7-15(8-6-14)32(27,28)25-22-23-11-12-31-22/h1-13,24H,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.576 g/mol  logS: -7.03362  SlogP: 3.9561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615783  Sterimol/B1: 2.87087  Sterimol/B2: 3.16757  Sterimol/B3: 4.51639
  Sterimol/B4: 8.63496  Sterimol/L: 19.9418 
 
 Surface and Volume Properties
  Accessible surface: 689.256  Positive charged surface: 332.465  Negative charged surface: 346.543  Volume: 401.875
  Hydrophobic surface: 445.455  Hydrophilic surface: 243.801
 
 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.