IBS-ZINC01775536

MMsINC code: MMs01774109

• Type: Neutral
• Formula: C₂₂H₂₂N₄O₃S
• SMILES: s1c(C(=O)C2C(N(CCCn3ccnc3)C(=O)C2=O)c2ccccc2)c(nc1C)C
• InChI: InChI=1/C22H22N4O3S/c1-14-21(30-15(2)24-14)19(27)17-18(16-7-4-3-5-8-16)26(22(29)20(17)28)11-6-10-25-12-9-23-13-25/h3-5,7-9,12-13,17-18H,6,10-11H2,1-2H3/t17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=60.8501 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.509 g/mol
• logS: -3.58351
• SlogP: 3.36014
• Reactive groups: 0

Topological Properties

• Globularity: 0.131303
• Sterimol/B1: 2.2697
• Sterimol/B2: 3.47984
• Sterimol/B3: 6.34392
• Sterimol/B4: 10.5541
• Sterimol/L: 17.5922

Surface and Volume Properties

• Accessible surface: 700.863
• Positive charged surface: 423.722
• Negative charged surface: 277.141
• Volume: 391.75
• Hydrophobic surface: 567.441
• Hydrophilic surface: 133.422

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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