FDA-ZINC03830456

MMsINC code: MMs01726317

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=110.23 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: 0.0681448
• Sterimol/B1: 3.54394
• Sterimol/B2: 4.37468
• Sterimol/B3: 4.9278
• Sterimol/B4: 6.23575
• Sterimol/L: 17.5168

Surface and Volume Properties

• Accessible surface: 635.339
• Positive charged surface: 406.483
• Negative charged surface: 193.657
• Volume: 348.375
• Hydrophobic surface: 371.268
• Hydrophilic surface: 264.071

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