FDA-ZINC03830442

MMsINC code: MMs01726293

• Type: Neutral
• Formula: C₁₇H₁₇N₇O₈S₄
• SMILES: S1C(SC1=C(C(=O)N)C(O)=O)C(=O)NC1(OC)C2SCC(CSc3nnnn3C)=C(N2C1=O)C(O)=O
• InChI: InChI=1/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/b12-6-/t13-,15-,17-/m0/s1

Potential Energy
Epot(MMFF94)=140.22 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 575.628 g/mol
• logS: -5.9621
• SlogP: -1.0383
• Reactive groups: 1

Topological Properties

• Globularity: 0.0826441
• Sterimol/B1: 3.33562
• Sterimol/B2: 4.56456
• Sterimol/B3: 5.8134
• Sterimol/B4: 7.54221
• Sterimol/L: 19.3329

Surface and Volume Properties

• Accessible surface: 762.955
• Positive charged surface: 391.646
• Negative charged surface: 304.006
• Volume: 430.75
• Hydrophobic surface: 277.906
• Hydrophilic surface: 485.049

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0