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PUBCHEM-ZINC06146844

 MMsINC code: MMs03563467
Type: Neutral
Formula: C20H16N4O5S4
SMILES:   s1cccc1S(=O)(=O)Nc1cc(cc(NS(=O)(=O)c2sccc2)c1)/C(/O)=N/c1ccc
nc1
InChI:   InChI=1/C20H16N4O5S4/c25-20(22-15-4-1-7-21-13-15)14-10-16(23-32(26,27)18-5-2-8-30-18)12-17(11-14)24-33(28,29)19-6-3-9-31-19/h1-13,23-24H,(H,22,25)

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Potential Energy
Epot(MMFF94)=93.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.635 g/mol  logS: -5.26847  SlogP: 4.4425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227466  Sterimol/B1: 4.53365  Sterimol/B2: 4.97288  Sterimol/B3: 5.99807
  Sterimol/B4: 6.64286  Sterimol/L: 16.4723 
 
 Surface and Volume Properties
  Accessible surface: 676.867  Positive charged surface: 335.02  Negative charged surface: 341.847  Volume: 415.5
  Hydrophobic surface: 469.225  Hydrophilic surface: 207.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.