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FDA-ZINC03830459

 MMsINC code: MMs01726321
Type: Neutral
Formula: C21H27N5O9S2
SMILES:   s1cc(nc1N)/C(=N/OC)/C(=O)NC1C2SCC(COC)=C(N2C1=O)C(OC(OC(OC(C
)C)=O)C)=O
InChI:   InChI=1/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13+/t10-,14-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 557.605 g/mol  logS: -5.15107  SlogP: 0.827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140293  Sterimol/B1: 3.64414  Sterimol/B2: 3.74691  Sterimol/B3: 6.36892
  Sterimol/B4: 9.68119  Sterimol/L: 18.6184 
 
 Surface and Volume Properties
  Accessible surface: 872.625  Positive charged surface: 573.074  Negative charged surface: 273.305  Volume: 473.625
  Hydrophobic surface: 520.602  Hydrophilic surface: 352.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.