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PUBCHEM-ZINC02469720

 MMsINC code: MMs02888585
Type: Neutral
Formula: C20H17N5O3S3
SMILES:   s1c2c(nc1SCC(=O)Nc1ccc(S(=O)(=O)Nc3nc(ccn3)C)cc1)cccc2
InChI:   InChI=1/C20H17N5O3S3/c1-13-10-11-21-19(22-13)25-31(27,28)15-8-6-14(7-9-15)23-18(26)12-29-20-24-16-4-2-3-5-17(16)30-20/h2-11H,12H2,1H3,(H,23,26)(H,21,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.586 g/mol  logS: -7.16939  SlogP: 3.92632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328762  Sterimol/B1: 2.46451  Sterimol/B2: 2.48372  Sterimol/B3: 5.65687
  Sterimol/B4: 8.53919  Sterimol/L: 22.5439 
 
 Surface and Volume Properties
  Accessible surface: 726.663  Positive charged surface: 386.64  Negative charged surface: 340.023  Volume: 397.75
  Hydrophobic surface: 503.52  Hydrophilic surface: 223.143
 
 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.