FDA-ZINC03830441

MMsINC code: MMs01726291

• 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)=167.159 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: 0.0952347
• Sterimol/B1: 3.10759
• Sterimol/B2: 5.74493
• Sterimol/B3: 5.97995
• Sterimol/B4: 6.64302
• Sterimol/L: 18.6495

Surface and Volume Properties

• Accessible surface: 742.956
• Positive charged surface: 387.241
• Negative charged surface: 284.839
• Volume: 431.75
• Hydrophobic surface: 279.261
• Hydrophilic surface: 463.695

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