ANALYTICONDISCOVERY-ZINC05413776

MMsINC code: MMs00036797

• Type: Neutral
• Formula: C₂₄H₂₁N₅O₆S
• SMILES: S(=O)(=O)(NC1C2OCC(Nc3nc(ccn3)-c3cc4OCOc4cc3)C2OC1)c1ccccc1C#N
• InChI: InChI=1/C24H21N5O6S/c25-10-15-3-1-2-4-21(15)36(30,31)29-18-12-33-22-17(11-32-23(18)22)28-24-26-8-7-16(27-24)14-5-6-19-20(9-14)35-13-34-19/h1-9,17-18,22-23,29H,11-13H2,(H,26,27,28)/t17-,18-,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=86.2722 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 507.527 g/mol
• logS: -5.60243
• SlogP: 1.66918
• Reactive groups: 0

Topological Properties

• Globularity: 0.075773
• Sterimol/B1: 2.53414
• Sterimol/B2: 5.50213
• Sterimol/B3: 5.95439
• Sterimol/B4: 7.928
• Sterimol/L: 20.3218

Surface and Volume Properties

• Accessible surface: 758.208
• Positive charged surface: 472.188
• Negative charged surface: 280.893
• Volume: 434.625
• Hydrophobic surface: 515.129
• Hydrophilic surface: 243.079

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 9
• 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