ENAMINE-ZINC03480793

MMsINC code: MMs01465919

• Type: Neutral
• Formula: C₂₆H₂₆N₂O₅S
• SMILES: S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(OCC(=O)NC1CCCc2c1cccc2)=O
• InChI: InChI=1/C26H26N2O5S/c1-28(21-10-3-2-4-11-21)34(31,32)22-16-14-20(15-17-22)26(30)33-18-25(29)27-24-13-7-9-19-8-5-6-12-23(19)24/h2-6,8,10-12,14-17,24H,7,9,13,18H2,1H3,(H,27,29)/t24-/m1/s1

Potential Energy
Epot(MMFF94)=108.929 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.569 g/mol
• logS: -6.34536
• SlogP: 3.95777
• Reactive groups: 0

Topological Properties

• Globularity: 0.050855
• Sterimol/B1: 3.06721
• Sterimol/B2: 4.10779
• Sterimol/B3: 6.2009
• Sterimol/B4: 6.614
• Sterimol/L: 22.1006

Surface and Volume Properties

• Accessible surface: 765.198
• Positive charged surface: 457.711
• Negative charged surface: 307.487
• Volume: 443.875
• Hydrophobic surface: 634.944
• Hydrophilic surface: 130.254

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