NCID-ZINC05837762

MMsINC code: MMs02504954

• Type: Neutral
• Formula: C₂₂H₂₈N₄O₅S₃
• SMILES: S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(N1CN(CCC)C(SC1)=S)c1ccc(O)cc1
• InChI: InChI=1/C22H28N4O5S3/c1-4-9-24-10-25(11-33-21(24)32)15(12-5-7-13(27)8-6-12)17(28)23-14-18(29)26-16(20(30)31)22(2,3)34-19(14)26/h5-8,14-16,19,27H,4,9-11H2,1-3H3,(H,23,28)(H,30,31)/t14-,15+,16+,19-/m0/s1

Potential Energy
Epot(MMFF94)=164.282 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 524.687 g/mol
• logS: -5.62922
• SlogP: 2.1212
• Reactive groups: 0

Topological Properties

• Globularity: 0.0801417
• Sterimol/B1: 2.35504
• Sterimol/B2: 3.88193
• Sterimol/B3: 4.98858
• Sterimol/B4: 10.0037
• Sterimol/L: 17.8387

Surface and Volume Properties

• Accessible surface: 747.023
• Positive charged surface: 386.04
• Negative charged surface: 326.959
• Volume: 455.875
• Hydrophobic surface: 356.718
• Hydrophilic surface: 390.305

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0