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NIH-ZINC04399987

 MMsINC code: MMs02535336
Type: Neutral
Formula: C21H20N4O5S2
SMILES:   S(=O)(=O)(NC1CC1)c1ccc(S(=O)(=O)Nc2cc(NC(=O)c3ncccc3)ccc2)cc
1
InChI:   InChI=1/C21H20N4O5S2/c26-21(20-6-1-2-13-22-20)23-16-4-3-5-17(14-16)25-32(29,30)19-11-9-18(10-12-19)31(27,28)24-15-7-8-15/h1-6,9-15,24-25H,7-8H2,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.546 g/mol  logS: -4.30185  SlogP: 2.5754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102455  Sterimol/B1: 3.17215  Sterimol/B2: 3.54532  Sterimol/B3: 5.73604
  Sterimol/B4: 7.96524  Sterimol/L: 18.8552 
 
 Surface and Volume Properties
  Accessible surface: 731.579  Positive charged surface: 398.455  Negative charged surface: 333.124  Volume: 402.625
  Hydrophobic surface: 470.228  Hydrophilic surface: 261.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.