ENAMINE-ZINC03359847

MMsINC code: MMs01395233

• Type: Neutral
• Formula: C₂₆H₃₃N₃O₅S
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NC(C(C)C)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1/C26H33N3O5S/c1-18(2)24(26(31)27-23-12-6-8-19-7-3-4-11-22(19)23)28-25(30)20-9-5-10-21(17-20)35(32,33)29-13-15-34-16-14-29/h3-5,7,9-11,17-18,23-24H,6,8,12-16H2,1-2H3,(H,27,31)(H,28,30)/t23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=112.028 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 499.632 g/mol
• logS: -5.30813
• SlogP: 2.75117
• Reactive groups: 0

Topological Properties

• Globularity: 0.0731253
• Sterimol/B1: 2.55266
• Sterimol/B2: 4.75455
• Sterimol/B3: 5.12541
• Sterimol/B4: 10.5472
• Sterimol/L: 20.2469

Surface and Volume Properties

• Accessible surface: 790.735
• Positive charged surface: 516.926
• Negative charged surface: 273.809
• Volume: 465.25
• Hydrophobic surface: 644.06
• Hydrophilic surface: 146.675

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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