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FDA-ZINC03830485

 MMsINC code: MMs01726359
Type: Neutral
Formula: C16H16N4O8S
SMILES:   S1C2N(C(=O)C2NC(=O)\C(=N\OC)\c2occc2)C(C(O)=O)=C(C1)COC(=O)N
InChI:   InChI=1/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9+/t10-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.39 g/mol  logS: -4.01053  SlogP: -0.536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543599  Sterimol/B1: 2.25476  Sterimol/B2: 3.0279  Sterimol/B3: 4.57273
  Sterimol/B4: 8.49757  Sterimol/L: 18.7549 
 
 Surface and Volume Properties
  Accessible surface: 659.133  Positive charged surface: 389.759  Negative charged surface: 233.917  Volume: 344.5
  Hydrophobic surface: 321.351  Hydrophilic surface: 337.782
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01726360
FDA-ZINC03830485