PUBCHEM-ZINC03871977

MMsINC code: MMs03080866

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=95.3475 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: 0.0698679
• Sterimol/B1: 2.54389
• Sterimol/B2: 4.08299
• Sterimol/B3: 4.57236
• Sterimol/B4: 8.55857
• Sterimol/L: 19.0503

Surface and Volume Properties

• Accessible surface: 669.312
• Positive charged surface: 400.111
• Negative charged surface: 243.422
• Volume: 345.375
• Hydrophobic surface: 327.092
• Hydrophilic surface: 342.22

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