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NCID-ZINC01617217

 MMsINC code: MMs02266441
Type: Neutral
Formula: C20H18N4O4S2
SMILES:   S(=O)(=O)(N\N=C\c1ccc(cc1)\C=N\NS(=O)(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H18N4O4S2/c25-29(26,19-7-3-1-4-8-19)23-21-15-17-11-13-18(14-12-17)16-22-24-30(27,28)20-9-5-2-6-10-20/h1-16,23-24H/b21-15+,22-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.52 g/mol  logS: -5.6404  SlogP: 2.3114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986615  Sterimol/B1: 2.33396  Sterimol/B2: 2.56128  Sterimol/B3: 6.60749
  Sterimol/B4: 8.43457  Sterimol/L: 17.7229 
 
 Surface and Volume Properties
  Accessible surface: 721.91  Positive charged surface: 358.186  Negative charged surface: 363.724  Volume: 385.875
  Hydrophobic surface: 500.999  Hydrophilic surface: 220.911
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.