ENAMINE-ZINC03437940

MMsINC code: MMs01442030

• Type: Neutral
• Formula: C₂₅H₃₀N₂O₅S
• SMILES: S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)C(OCC(=O)NC1CCCc2c1cccc2)=O
• InChI: InChI=1/C25H30N2O5S/c28-24(26-23-11-7-9-19-8-3-4-10-22(19)23)18-32-25(29)20-12-14-21(15-13-20)33(30,31)27-16-5-1-2-6-17-27/h3-4,8,10,12-15,23H,1-2,5-7,9,11,16-18H2,(H,26,28)/t23-/m1/s1

Potential Energy
Epot(MMFF94)=95.3279 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 470.59 g/mol
• logS: -5.47742
• SlogP: 3.69737
• Reactive groups: 0

Topological Properties

• Globularity: 0.0306774
• Sterimol/B1: 2.23149
• Sterimol/B2: 2.46475
• Sterimol/B3: 5.44031
• Sterimol/B4: 8.13749
• Sterimol/L: 22.0613

Surface and Volume Properties

• Accessible surface: 758.381
• Positive charged surface: 483.025
• Negative charged surface: 275.357
• Volume: 438.375
• Hydrophobic surface: 636.193
• Hydrophilic surface: 122.188

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