FDA-ZINC03831159

MMsINC code: MMs01727076

• Type: Ionized
• Formula: C₂₀H₁₈N₆O₉S-2
• SMILES: S(CC=1COC2N(C(=O)C2(OC)NC(=O)C(C(=O)[O-])c2ccc(O)cc2)C=1C(=O)[O-])c1nnnn1C
• InChI: InChI=1/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/p-2/t12-,18-,20-/m1/s1

Potential Energy
Epot(MMFF94)=78.9625 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 518.463 g/mol
• logS: -4.04693
• SlogP: -3.4379
• Reactive groups: 0

Topological Properties

• Globularity: 0.0974582
• Sterimol/B1: 3.2246
• Sterimol/B2: 3.68179
• Sterimol/B3: 5.3338
• Sterimol/B4: 9.67626
• Sterimol/L: 18.1052

Surface and Volume Properties

• Accessible surface: 726.569
• Positive charged surface: 356.741
• Negative charged surface: 327.797
• Volume: 421
• Hydrophobic surface: 378.669
• Hydrophilic surface: 347.9

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• Acid groups: 4
• 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