ENAMINE-ZINC03433907

MMsINC code: MMs01439257

• Type: Neutral
• Formula: C₂₃H₂₆N₂O₅S
• SMILES: S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(OCC(=O)NC1CCCc2c1cccc2)=O
• InChI: InChI=1/C23H26N2O5S/c26-22(24-21-9-5-7-17-6-1-2-8-20(17)21)16-30-23(27)18-10-12-19(13-11-18)31(28,29)25-14-3-4-15-25/h1-2,6,8,10-13,21H,3-5,7,9,14-16H2,(H,24,26)/t21-/m1/s1

Potential Energy
Epot(MMFF94)=77.3921 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.536 g/mol
• logS: -5.07388
• SlogP: 2.91717
• Reactive groups: 0

Topological Properties

• Globularity: 0.037634
• Sterimol/B1: 2.52264
• Sterimol/B2: 2.94724
• Sterimol/B3: 5.16034
• Sterimol/B4: 7.89183
• Sterimol/L: 20.026

Surface and Volume Properties

• Accessible surface: 726.842
• Positive charged surface: 458.773
• Negative charged surface: 268.07
• Volume: 408.5
• Hydrophobic surface: 592.791
• Hydrophilic surface: 134.051

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