NCID-ZINC04792177

MMsINC code: MMs02406506

• Type: Neutral
• Formula: C₂₂H₂₁N₄O₇PS
• SMILES: Sc1ncnc2n(cnc12)C1OC(COP(Oc2ccccc2)(Oc2ccccc2)=O)C(O)C1O
• InChI: InChI=1/C22H21N4O7PS/c27-18-16(31-22(19(18)28)26-13-25-17-20(26)23-12-24-21(17)35)11-30-34(29,32-14-7-3-1-4-8-14)33-15-9-5-2-6-10-15/h1-10,12-13,16,18-19,22,27-28H,11H2,(H,23,24,35)/t16-,18+,19-,22+/m0/s1

Potential Energy
Epot(MMFF94)=130.5 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 516.471 g/mol
• logS: -6.14188
• SlogP: 2.0422
• Reactive groups: 0

Topological Properties

• Globularity: 0.0886846
• Sterimol/B1: 3.25841
• Sterimol/B2: 3.85833
• Sterimol/B3: 5.33948
• Sterimol/B4: 8.63145
• Sterimol/L: 19.3482

Surface and Volume Properties

• Accessible surface: 776.464
• Positive charged surface: 468.059
• Negative charged surface: 308.405
• Volume: 436.375
• Hydrophobic surface: 512.641
• Hydrophilic surface: 263.823

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0