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NCID-ZINC04809241

 MMsINC code: MMs02409290
Type: Neutral
Formula: C20H17N9O2S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(N=Nc2cc(N=Nc3ccccc3)c(nc2N)N)cc1
InChI:   InChI=1/C20H17N9O2S2/c21-18-16(27-25-13-4-2-1-3-5-13)12-17(19(22)24-18)28-26-14-6-8-15(9-7-14)33(30,31)29-20-23-10-11-32-20/h1-12H,(H,23,29)(H4,21,22,24)/b27-25+,28-26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.549 g/mol  logS: -5.10983  SlogP: 5.3341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445621  Sterimol/B1: 3.11637  Sterimol/B2: 4.45671  Sterimol/B3: 4.53462
  Sterimol/B4: 9.39079  Sterimol/L: 19.8396 
 
 Surface and Volume Properties
  Accessible surface: 743.506  Positive charged surface: 404.274  Negative charged surface: 339.232  Volume: 403.875
  Hydrophobic surface: 483.634  Hydrophilic surface: 259.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.