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FDA-ZINC03830437

 MMsINC code: MMs01726284
Type: Ionized
Formula: C16H16N5O7S2-
SMILES:   s1cc(nc1N)/C(=N/OC)/C(=O)NC1C2SCC(COC(=O)C)=C(N2C1=O)C(=O)[O
-]
InChI:   InChI=1/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/p-1/b20-9+/t10-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.464 g/mol  logS: -3.92473  SlogP: -1.9572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590514  Sterimol/B1: 3.3853  Sterimol/B2: 3.86861  Sterimol/B3: 5.01396
  Sterimol/B4: 7.80488  Sterimol/L: 18.8841 
 
 Surface and Volume Properties
  Accessible surface: 704.79  Positive charged surface: 359.284  Negative charged surface: 312.571  Volume: 368.625
  Hydrophobic surface: 350.363  Hydrophilic surface: 354.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 2  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: 0
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Parent related molecule:


MMs01726283
FDA-ZINC03830437