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NCID-ZINC04809244

 MMsINC code: MMs02409292
Type: Neutral
Formula: C20H18N10O2S2
SMILES:   s1c(nnc1NS(=O)(=O)c1ccc(N=Nc2cc(N=Nc3ccccc3)c(nc2N)N)cc1)C
InChI:   InChI=1/C20H18N10O2S2/c1-12-24-29-20(33-12)30-34(31,32)15-9-7-14(8-10-15)26-28-17-11-16(18(21)23-19(17)22)27-25-13-5-3-2-4-6-13/h2-11H,1H3,(H,29,30)(H4,21,22,23)/b27-25+,28-26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.564 g/mol  logS: -5.56896  SlogP: 5.03752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627107  Sterimol/B1: 2.48773  Sterimol/B2: 4.65334  Sterimol/B3: 7.14345
  Sterimol/B4: 7.47261  Sterimol/L: 20.7689 
 
 Surface and Volume Properties
  Accessible surface: 780.015  Positive charged surface: 406.233  Negative charged surface: 373.782  Volume: 418.5
  Hydrophobic surface: 513.776  Hydrophilic surface: 266.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 9  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.