FDA-ZINC03830437

MMsINC code: MMs01726283

• Type: Neutral
• Formula: C₁₆H₁₇N₅O₇S₂
• 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)/b20-9+/t10-,14-/m1/s1

Potential Energy
Epot(MMFF94)=121.838 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 455.472 g/mol
• logS: -3.66428
• SlogP: -0.6225
• Reactive groups: 0

Topological Properties

• Globularity: 0.055156
• Sterimol/B1: 3.24394
• Sterimol/B2: 3.97666
• Sterimol/B3: 4.63313
• Sterimol/B4: 7.14922
• Sterimol/L: 19.7897

Surface and Volume Properties

• Accessible surface: 700.085
• Positive charged surface: 412.402
• Negative charged surface: 253.553
• Volume: 366.5
• Hydrophobic surface: 355.791
• Hydrophilic surface: 344.294

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: 0