NCID-ZINC05541024

MMsINC code: MMs02471828

• Type: Neutral
• Formula: C₁₉H₂₂FN₆O₁₁PS
• SMILES: S=C1N=CNc2n(cnc12)C1OC(COP(OCC2OC(N3C=C(F)C(=O)NC3=O)CC2O)(O)=O)C(O)C1O
• InChI: InChI=1/C19H22FN6O11PS/c20-7-2-25(19(31)24-16(7)30)11-1-8(27)9(36-11)3-34-38(32,33)35-4-10-13(28)14(29)18(37-10)26-6-23-12-15(26)21-5-22-17(12)39/h2,5-6,8-11,13-14,18,27-29H,1,3-4H2,(H,32,33)(H,21,22,39)(H,24,30,31)/t8-,9+,10-,11+,13+,14+,18-/m1/s1

Potential Energy
Epot(MMFF94)=82.835 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 592.454 g/mol
• logS: -3.27797
• SlogP: -2.262
• Reactive groups: 0

Topological Properties

• Globularity: 0.0458283
• Sterimol/B1: 3.25256
• Sterimol/B2: 4.54803
• Sterimol/B3: 5.52031
• Sterimol/B4: 8.61791
• Sterimol/L: 18.5578

Surface and Volume Properties

• Accessible surface: 836.009
• Positive charged surface: 503.187
• Negative charged surface: 332.822
• Volume: 449.875
• Hydrophobic surface: 340.15
• Hydrophilic surface: 495.859

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0