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FDA-ZINC03830479

 MMsINC code: MMs01726355
Type: Neutral
Formula: C13H13N5O5S2
SMILES:   s1cc(nc1N)/C(=N/OC)/C(=O)NC1C2SCC=C(N2C1=O)C(O)=O
InChI:   InChI=1/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.409 g/mol  logS: -3.23916  SlogP: -0.5558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110102  Sterimol/B1: 2.55223  Sterimol/B2: 4.53895  Sterimol/B3: 4.56893
  Sterimol/B4: 9.22972  Sterimol/L: 15.2538 
 
 Surface and Volume Properties
  Accessible surface: 594.821  Positive charged surface: 342.228  Negative charged surface: 234.057  Volume: 305.375
  Hydrophobic surface: 270.089  Hydrophilic surface: 324.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01726356
FDA-ZINC03830479