NCID-ZINC04792173

MMsINC code: MMs02406502

• 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)=140.946 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: 0.0697053
• Sterimol/B1: 2.79528
• Sterimol/B2: 3.3688
• Sterimol/B3: 4.86884
• Sterimol/B4: 9.31238
• Sterimol/L: 19.7694

Surface and Volume Properties

• Accessible surface: 769.75
• Positive charged surface: 470.893
• Negative charged surface: 298.857
• Volume: 436.125
• Hydrophobic surface: 517.934
• Hydrophilic surface: 251.816

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