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PUBCHEM-ZINC04217481

 MMsINC code: MMs03102440
Type: Neutral
Formula: C13H13N5O4S
SMILES:   S(=O)(=O)(N)c1ccc(N=Nc2c(cc(N)cc2N)C(O)=O)cc1
InChI:   InChI=1/C13H13N5O4S/c14-7-5-10(13(19)20)12(11(15)6-7)18-17-8-1-3-9(4-2-8)23(16,21)22/h1-6H,14-15H2,(H,19,20)(H2,16,21,22)/b18-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.344 g/mol  logS: -2.91545  SlogP: 1.612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327763  Sterimol/B1: 2.12  Sterimol/B2: 3.52585  Sterimol/B3: 4.1065
  Sterimol/B4: 6.71369  Sterimol/L: 16.8824 
 
 Surface and Volume Properties
  Accessible surface: 536.802  Positive charged surface: 311.212  Negative charged surface: 225.59  Volume: 274
  Hydrophobic surface: 215.457  Hydrophilic surface: 321.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs03102441
PUBCHEM-ZINC04217481