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PUBCHEM-ZINC06919675

 MMsINC code: MMs03902745
Type: Neutral
Formula: C20H17N3O2S2
SMILES:   s1cc(c2c1ncnc2NS(=O)(=O)Cc1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C20H17N3O2S2/c1-14-7-9-16(10-8-14)17-11-26-20-18(17)19(21-13-22-20)23-27(24,25)12-15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.507 g/mol  logS: -7.37011  SlogP: 4.87502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561284  Sterimol/B1: 2.01968  Sterimol/B2: 3.6258  Sterimol/B3: 3.65942
  Sterimol/B4: 10.4451  Sterimol/L: 15.0425 
 
 Surface and Volume Properties
  Accessible surface: 601.312  Positive charged surface: 310.548  Negative charged surface: 285.659  Volume: 354
  Hydrophobic surface: 486.844  Hydrophilic surface: 114.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.