FDA-ZINC03830494

MMsINC code: MMs01726371

• Type: Neutral
• Formula: C₂₃H₂₈N₄O₁₁S
• SMILES: S1C2N(C(=O)C2NC(=O)\C(=N/OC)\c2occc2)C(C(OC(OC(=O)C(OC)(C)C)C)=O)=C(C1)COC(=O)N
• InChI: InChI=1/C23H28N4O11S/c1-11(38-21(31)23(2,3)33-4)37-20(30)16-12(9-36-22(24)32)10-39-19-15(18(29)27(16)19)25-17(28)14(26-34-5)13-7-6-8-35-13/h6-8,11,15,19H,9-10H2,1-5H3,(H2,24,32)(H,25,28)/b26-14+/t11-,15-,19+/m0/s1

Potential Energy
Epot(MMFF94)=147.628 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 568.56 g/mol
• logS: -5.83603
• SlogP: 0.2368
• Reactive groups: 0

Topological Properties

• Globularity: 0.117706
• Sterimol/B1: 4.49337
• Sterimol/B2: 5.61299
• Sterimol/B3: 6.11427
• Sterimol/B4: 7.8135
• Sterimol/L: 19.9714

Surface and Volume Properties

• Accessible surface: 861.79
• Positive charged surface: 542.432
• Negative charged surface: 293.126
• Volume: 486.625
• Hydrophobic surface: 513.011
• Hydrophilic surface: 348.779

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• 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