IFLAB-ZINC02709414

MMsINC code: MMs01997932

• Type: Neutral
• Formula: C₂₄H₂₇N₅O₅S₂
• SMILES: S(=O)(=O)(N1CCC(CC1)C)c1ccc(cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(ccn2)C)cc1
• InChI: InChI=1/C24H27N5O5S2/c1-17-12-15-29(16-13-17)36(33,34)22-7-3-19(4-8-22)23(30)27-20-5-9-21(10-6-20)35(31,32)28-24-25-14-11-18(2)26-24/h3-11,14,17H,12-13,15-16H2,1-2H3,(H,27,30)(H,25,26,28)

Potential Energy
Epot(MMFF94)=37.7822 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 529.642 g/mol
• logS: -6.01763
• SlogP: 3.25872
• Reactive groups: 0

Topological Properties

• Globularity: 0.072053
• Sterimol/B1: 2.4994
• Sterimol/B2: 3.68626
• Sterimol/B3: 6.62976
• Sterimol/B4: 8.22072
• Sterimol/L: 21.3319

Surface and Volume Properties

• Accessible surface: 794.012
• Positive charged surface: 474.235
• Negative charged surface: 319.777
• Volume: 462.375
• Hydrophobic surface: 569.757
• Hydrophilic surface: 224.255

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0