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NCID-ZINC04972349

 MMsINC code: MMs02421060
Type: Neutral
Formula: C22H17N5O5S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(N=Nc2cc3c(cccc3)c(C(O)=O)c2O)cc
1
InChI:   InChI=1/C22H17N5O5S/c1-13-10-11-23-22(24-13)27-33(31,32)16-8-6-15(7-9-16)25-26-18-12-14-4-2-3-5-17(14)19(20(18)28)21(29)30/h2-12,28H,1H3,(H,29,30)(H,23,24,27)/b26-25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.474 g/mol  logS: -6.24284  SlogP: 4.55822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751521  Sterimol/B1: 2.29887  Sterimol/B2: 3.44547  Sterimol/B3: 6.97635
  Sterimol/B4: 7.7324  Sterimol/L: 19.2004 
 
 Surface and Volume Properties
  Accessible surface: 721.673  Positive charged surface: 388.111  Negative charged surface: 323.105  Volume: 397
  Hydrophobic surface: 489.866  Hydrophilic surface: 231.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  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


MMs02421061
NCID-ZINC04972349