ASINEX-ZINC01363843

MMsINC code: MMs00247756

• Type: Neutral
• Formula: C₂₀H₂₂N₆O₃S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccccc1C)c1ccc(-n2nnnc2)cc1
• InChI: InChI=1/C20H22N6O3S/c1-15-5-2-3-7-19(15)22-20(27)16-6-4-12-25(13-16)30(28,29)18-10-8-17(9-11-18)26-14-21-23-24-26/h2-3,5,7-11,14,16H,4,6,12-13H2,1H3,(H,22,27)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=81.7659 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.501 g/mol
• logS: -3.43265
• SlogP: 2.01012
• Reactive groups: 0

Topological Properties

• Globularity: 0.0447863
• Sterimol/B1: 3.58835
• Sterimol/B2: 4.25332
• Sterimol/B3: 4.28398
• Sterimol/B4: 6.2036
• Sterimol/L: 19.9365

Surface and Volume Properties

• Accessible surface: 674.472
• Positive charged surface: 356.376
• Negative charged surface: 284.114
• Volume: 380
• Hydrophobic surface: 550.969
• Hydrophilic surface: 123.503

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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