PUBCHEM-ZINC02015559

MMsINC code: MMs02851850

• Type: Neutral
• Formula: C₁₉H₂₃N₄O₆PS
• SMILES: S(\C(=C(\N(Cc1cnc(nc1N)C)C=O)/C)\CCOP(O)(O)=O)C(=O)c1ccccc1
• InChI: InChI=1/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13-

Potential Energy
Epot(MMFF94)=20.2461 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.455 g/mol
• logS: -3.50692
• SlogP: 1.82632
• Reactive groups: 0

Topological Properties

• Globularity: 0.153601
• Sterimol/B1: 2.68712
• Sterimol/B2: 4.29286
• Sterimol/B3: 6.04252
• Sterimol/B4: 10.374
• Sterimol/L: 17.5395

Surface and Volume Properties

• Accessible surface: 716.419
• Positive charged surface: 417.029
• Negative charged surface: 299.391
• Volume: 405
• Hydrophobic surface: 414.199
• Hydrophilic surface: 302.22

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0