PUBCHEM-ZINC00683174

MMsINC code: MMs02727091

• Type: Neutral
• Formula: C₂₂H₂₄N₄O₃S
• SMILES: S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)CCCc2ccccc2)cc1
• InChI: InChI=1/C22H24N4O3S/c1-16-15-17(2)24-22(23-16)26-30(28,29)20-13-11-19(12-14-20)25-21(27)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11-15H,6,9-10H2,1-2H3,(H,25,27)(H,23,24,26)

Potential Energy
Epot(MMFF94)=29.6544 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.525 g/mol
• logS: -5.6067
• SlogP: 3.85561
• Reactive groups: 0

Topological Properties

• Globularity: 0.0472765
• Sterimol/B1: 2.20163
• Sterimol/B2: 3.54126
• Sterimol/B3: 5.19031
• Sterimol/B4: 8.0144
• Sterimol/L: 22.4139

Surface and Volume Properties

• Accessible surface: 716.713
• Positive charged surface: 422.563
• Negative charged surface: 294.15
• Volume: 397.375
• Hydrophobic surface: 564.94
• Hydrophilic surface: 151.773

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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