FDA-ZINC03830489

MMsINC code: MMs01726366

• Type: Neutral
• Formula: C₂₀H₂₂N₄O₁₀S
• SMILES: S1C2N(C(=O)C2NC(=O)\C(=N/OC)\c2occc2)C(C(OC(OC(=O)C)C)=O)=C(C1)COC(=O)N
• InChI: InChI=1/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/b23-13+/t10-,14+,18+/m1/s1

Potential Energy
Epot(MMFF94)=113.21 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 510.48 g/mol
• logS: -5.04633
• SlogP: -0.1683
• Reactive groups: 0

Topological Properties

• Globularity: 0.138541
• Sterimol/B1: 2.15591
• Sterimol/B2: 5.49747
• Sterimol/B3: 7.57646
• Sterimol/B4: 7.67524
• Sterimol/L: 19.1752

Surface and Volume Properties

• Accessible surface: 788.669
• Positive charged surface: 467.147
• Negative charged surface: 286.726
• Volume: 424.375
• Hydrophobic surface: 461.191
• Hydrophilic surface: 327.478

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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