ENAMINE-ZINC03246215

MMsINC code: MMs01327827

• Type: Neutral
• Formula: C₂₃H₂₆N₂O₆S
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(OCC(=O)NC1CCCc2c1cccc2)=O
• InChI: InChI=1/C23H26N2O6S/c26-22(24-21-10-4-6-17-5-1-2-9-20(17)21)16-31-23(27)18-7-3-8-19(15-18)32(28,29)25-11-13-30-14-12-25/h1-3,5,7-9,15,21H,4,6,10-14,16H2,(H,24,26)/t21-/m1/s1

Potential Energy
Epot(MMFF94)=96.9334 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 458.535 g/mol
• logS: -4.81298
• SlogP: 2.15357
• Reactive groups: 0

Topological Properties

• Globularity: 0.0314404
• Sterimol/B1: 2.37587
• Sterimol/B2: 3.07582
• Sterimol/B3: 4.76344
• Sterimol/B4: 7.14268
• Sterimol/L: 21.4036

Surface and Volume Properties

• Accessible surface: 737.015
• Positive charged surface: 477.133
• Negative charged surface: 259.883
• Volume: 414
• Hydrophobic surface: 593.6
• Hydrophilic surface: 143.415

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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