NCID-ZINC05923688

MMsINC code: MMs02511629

• Type: Neutral
• Formula: C₂₂H₂₈N₄O₅S
• SMILES: S1C2N(C(=O)C2NC(=O)C(N)c2ccccc2)C(C(=O)NC(CC(C)C)C(O)=O)=C(C1)C
• InChI: InChI=1/C22H28N4O5S/c1-11(2)9-14(22(30)31)24-19(28)17-12(3)10-32-21-16(20(29)26(17)21)25-18(27)15(23)13-7-5-4-6-8-13/h4-8,11,14-16,21H,9-10,23H2,1-3H3,(H,24,28)(H,25,27)(H,30,31)/t14-,15+,16+,21+/m0/s1

Potential Energy
Epot(MMFF94)=133.57 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.555 g/mol
• logS: -4.77539
• SlogP: 1.0713
• Reactive groups: 0

Topological Properties

• Globularity: 0.124259
• Sterimol/B1: 2.46864
• Sterimol/B2: 3.78176
• Sterimol/B3: 6.14024
• Sterimol/B4: 8.20635
• Sterimol/L: 18.4496

Surface and Volume Properties

• Accessible surface: 720.32
• Positive charged surface: 413.984
• Negative charged surface: 271.722
• Volume: 424.625
• Hydrophobic surface: 418.542
• Hydrophilic surface: 301.778

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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