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PUBCHEM-ZINC02979924

 MMsINC code: MMs02972785
Type: Neutral
Formula: C20H14N4O3S3
SMILES:   s1cccc1C(=O)Nc1cc(cc(NC(=O)c2sccc2)c1)C(=O)Nc1sccn1
InChI:   InChI=1/C20H14N4O3S3/c25-17(24-20-21-5-8-30-20)12-9-13(22-18(26)15-3-1-6-28-15)11-14(10-12)23-19(27)16-4-2-7-29-16/h1-11H,(H,22,26)(H,23,27)(H,21,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.555 g/mol  logS: -6.37956  SlogP: 5.023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140793  Sterimol/B1: 2.34974  Sterimol/B2: 3.24935  Sterimol/B3: 3.40375
  Sterimol/B4: 12.9401  Sterimol/L: 18.7109 
 
 Surface and Volume Properties
  Accessible surface: 697.564  Positive charged surface: 321.175  Negative charged surface: 376.389  Volume: 382.75
  Hydrophobic surface: 556.383  Hydrophilic surface: 141.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.