NCID-ZINC05742810

MMsINC code: MMs02493700

• Type: Neutral
• Formula: C₂₀H₂₅N₆O₁₁PS
• SMILES: Sc1ncnc2n(cnc12)C1OC(COP(OCC2OC(N3C=C(C)C(=O)NC3=O)CC2O)(O)=O)C(O)C1O
• InChI: InChI=1/C20H25N6O11PS/c1-8-3-25(20(31)24-17(8)30)12-2-9(27)10(36-12)4-34-38(32,33)35-5-11-14(28)15(29)19(37-11)26-7-23-13-16(26)21-6-22-18(13)39/h3,6-7,9-12,14-15,19,27-29H,2,4-5H2,1H3,(H,32,33)(H,21,22,39)(H,24,30,31)/t9-,10-,11+,12+,14-,15-,19+/m0/s1

Potential Energy
Epot(MMFF94)=70.46 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 588.491 g/mol
• logS: -3.29745
• SlogP: -2.1754
• Reactive groups: 0

Topological Properties

• Globularity: 0.105573
• Sterimol/B1: 2.17672
• Sterimol/B2: 3.86733
• Sterimol/B3: 8.17568
• Sterimol/B4: 8.37334
• Sterimol/L: 18.424

Surface and Volume Properties

• Accessible surface: 852.354
• Positive charged surface: 557.598
• Negative charged surface: 294.756
• Volume: 463.75
• Hydrophobic surface: 375.948
• Hydrophilic surface: 476.406

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 2
• Oprea's lead like rule: 0