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FDA-ZINC03830454

 MMsINC code: MMs01726313
Type: Neutral
Formula: C15H17N5O6S2
SMILES:   s1cc(nc1N)/C(=N\OC)/C(=O)NC1C2SCC(COC)=C(N2C1=O)C(O)=O
InChI:   InChI=1/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/b19-8-/t9-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.462 g/mol  logS: -3.39139  SlogP: -0.5392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713489  Sterimol/B1: 3.41874  Sterimol/B2: 5.36996  Sterimol/B3: 5.67914
  Sterimol/B4: 6.56248  Sterimol/L: 17.9341 
 
 Surface and Volume Properties
  Accessible surface: 657.288  Positive charged surface: 427.069  Negative charged surface: 211.771  Volume: 348.25
  Hydrophobic surface: 360.945  Hydrophilic surface: 296.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01726314
FDA-ZINC03830454