IBS-ZINC01772542

MMsINC code: MMs01773892

• Type: Neutral
• Formula: C₂₃H₂₆N₄O₄S
• SMILES: S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)CCCOc2ccccc2C)cc1
• InChI: InChI=1/C23H26N4O4S/c1-16-7-4-5-8-21(16)31-14-6-9-23(28)26-19-10-12-20(13-11-19)32(29,30)27-22-15-17(2)24-18(3)25-22/h4-5,7-8,10-13,15H,6,9,14H2,1-3H3,(H,26,28)(H,24,25,27)

Potential Energy
Epot(MMFF94)=55.4267 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.551 g/mol
• logS: -4.85749
• SlogP: 4.00036
• Reactive groups: 0

Topological Properties

• Globularity: 0.0340561
• Sterimol/B1: 3.60943
• Sterimol/B2: 4.37967
• Sterimol/B3: 4.44707
• Sterimol/B4: 6.81277
• Sterimol/L: 23.1948

Surface and Volume Properties

• Accessible surface: 770.654
• Positive charged surface: 474.64
• Negative charged surface: 296.014
• Volume: 422.375
• Hydrophobic surface: 616.907
• Hydrophilic surface: 153.747

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 1