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SIAL-ZINC03926596

MMsINC code: MMs03915579

Type: Neutral
Formula: C21H19N5O6S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(N=Nc2cc(C(O)=O)c(OC(=O)C)cc2
)cc1
InChI:   InChI=1/C21H19N5O6S/c1-12-10-13(2)23-21(22-12)26-33(30,31)17-7-4-15(5-8-17)24-25-16-6-9-19(32-14(3)27)18(11-16)20(28)29/h4-11H,1-3H3,(H,28,29)(H,22,23,26)/b25-24+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=46.2238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.478 g/mol  logS: -5.39382  SlogP: 3.93314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608324  Sterimol/B1: 2.66521  Sterimol/B2: 2.80031  Sterimol/B3: 5.45966
  Sterimol/B4: 7.98228  Sterimol/L: 20.4889 
 
 Surface and Volume Properties
  Accessible surface: 726.089  Positive charged surface: 402.662  Negative charged surface: 323.427  Volume: 399.375
  Hydrophobic surface: 496.971  Hydrophilic surface: 229.118
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs03915580
SIAL-ZINC03926596