ENAMINE-ZINC03387426

MMsINC code: MMs01411535

• Type: Neutral
• Formula: C₂₃H₂₈N₂O₅S
• SMILES: S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(OCC(=O)NC1CCCc2c1cccc2)=O
• InChI: InChI=1/C23H28N2O5S/c1-3-25(4-2)31(28,29)19-12-7-11-18(15-19)23(27)30-16-22(26)24-21-14-8-10-17-9-5-6-13-20(17)21/h5-7,9,11-13,15,21H,3-4,8,10,14,16H2,1-2H3,(H,24,26)/t21-/m0/s1

Potential Energy
Epot(MMFF94)=72.8356 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.552 g/mol
• logS: -5.17592
• SlogP: 3.16317
• Reactive groups: 0

Topological Properties

• Globularity: 0.0517467
• Sterimol/B1: 2.48551
• Sterimol/B2: 4.29433
• Sterimol/B3: 5.71207
• Sterimol/B4: 6.90347
• Sterimol/L: 21.1362

Surface and Volume Properties

• Accessible surface: 732.485
• Positive charged surface: 452.752
• Negative charged surface: 279.733
• Volume: 416
• Hydrophobic surface: 564.297
• Hydrophilic surface: 168.188

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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