NCID-ZINC05542132

MMsINC code: MMs02472434

• 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)=85.5934 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: 0.0710926
• Sterimol/B1: 4.33436
• Sterimol/B2: 4.62776
• Sterimol/B3: 5.91365
• Sterimol/B4: 6.13766
• Sterimol/L: 22.7044

Surface and Volume Properties

• Accessible surface: 821.92
• Positive charged surface: 499.182
• Negative charged surface: 322.737
• Volume: 449.375
• Hydrophobic surface: 335.994
• Hydrophilic surface: 485.926

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