ENAMINE-ZINC03241217

MMsINC code: MMs01324885

• Type: Neutral
• Formula: C₂₄H₂₈N₂O₅S
• SMILES: S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(OCC(=O)NC1CCCc2c1cccc2)=O
• InChI: InChI=1/C24H28N2O5S/c27-23(25-22-13-7-9-18-8-2-3-12-21(18)22)17-31-24(28)19-10-6-11-20(16-19)32(29,30)26-14-4-1-5-15-26/h2-3,6,8,10-12,16,22H,1,4-5,7,9,13-15,17H2,(H,25,27)/t22-/m0/s1

Potential Energy
Epot(MMFF94)=73.0559 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 456.563 g/mol
• logS: -5.27565
• SlogP: 3.30727
• Reactive groups: 0

Topological Properties

• Globularity: 0.0519076
• Sterimol/B1: 2.52313
• Sterimol/B2: 4.31696
• Sterimol/B3: 5.17371
• Sterimol/B4: 7.29442
• Sterimol/L: 21.1262

Surface and Volume Properties

• Accessible surface: 744.65
• Positive charged surface: 475.207
• Negative charged surface: 269.443
• Volume: 420.5
• Hydrophobic surface: 615.555
• Hydrophilic surface: 129.095

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