PUBCHEM-ZINC03870499

MMsINC code: MMs03079650

• Type: Neutral
• Formula: C₂₆H₃₁N₃O₄S
• SMILES: S(=O)(=O)(NCC(O)CNC(=O)C(CC(C)C)c1cc(ccc1)-c1ccccc1)c1ncccc1
• InChI: InChI=1/C26H31N3O4S/c1-19(2)15-24(22-12-8-11-21(16-22)20-9-4-3-5-10-20)26(31)28-17-23(30)18-29-34(32,33)25-13-6-7-14-27-25/h3-14,16,19,23-24,29-30H,15,17-18H2,1-2H3,(H,28,31)/t23-,24+/m1/s1

Potential Energy
Epot(MMFF94)=121.777 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 481.617 g/mol
• logS: -6.24919
• SlogP: 3.3339
• Reactive groups: 0

Topological Properties

• Globularity: 0.0891697
• Sterimol/B1: 3.1484
• Sterimol/B2: 3.4769
• Sterimol/B3: 6.49232
• Sterimol/B4: 8.05133
• Sterimol/L: 21.8716

Surface and Volume Properties

• Accessible surface: 812.832
• Positive charged surface: 479.169
• Negative charged surface: 324.424
• Volume: 461
• Hydrophobic surface: 608.089
• Hydrophilic surface: 204.743

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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