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NCID-ZINC04972339

 MMsINC code: MMs02421048
Type: Neutral
Formula: C21H15N5O5S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(N=Nc2c3c(cc(C(O)=O)c2O)cccc3)cc1
InChI:   InChI=1/C21H15N5O5S/c27-19-17(20(28)29)12-13-4-1-2-5-16(13)18(19)25-24-14-6-8-15(9-7-14)32(30,31)26-21-22-10-3-11-23-21/h1-12,27H,(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)=66.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.447 g/mol  logS: -5.92945  SlogP: 4.2498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566916  Sterimol/B1: 2.40174  Sterimol/B2: 3.57946  Sterimol/B3: 4.85165
  Sterimol/B4: 8.68418  Sterimol/L: 17.2054 
 
 Surface and Volume Properties
  Accessible surface: 676.302  Positive charged surface: 370.211  Negative charged surface: 295.02  Volume: 376.875
  Hydrophobic surface: 445.724  Hydrophilic surface: 230.578
 
 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: 1
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Ions/Tautomers related molecules


MMs02421049
NCID-ZINC04972339