NCID-ZINC05542133

MMsINC code: MMs02472436

• Type: Neutral
• Formula: C₁₉H₂₂FN₆O₁₁PS
• SMILES: S=C1N=CNc2n(cnc12)C1OC(COP(OC2CC(OC2CO)N2C=C(F)C(=O)NC2=O)(O)=O)C(O)C1O
• InChI: InChI=1/C19H22FN6O11PS/c20-7-2-25(19(31)24-16(7)30)11-1-8(9(3-27)35-11)37-38(32,33)34-4-10-13(28)14(29)18(36-10)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)=92.9353 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: 0.0911971
• Sterimol/B1: 3.67829
• Sterimol/B2: 5.58393
• Sterimol/B3: 6.13149
• Sterimol/B4: 6.71153
• Sterimol/L: 21.4067

Surface and Volume Properties

• Accessible surface: 817.785
• Positive charged surface: 496.648
• Negative charged surface: 321.137
• Volume: 451.375
• Hydrophobic surface: 339.384
• Hydrophilic surface: 478.401

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