ENAMINE-ZINC03390637

MMsINC code: MMs01413257

• Type: Neutral
• Formula: C₂₃H₂₆N₂O₅S
• SMILES: S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(OCC(=O)NC1CCCc2c1cccc2)=O
• InChI: InChI=1/C23H26N2O5S/c26-22(24-21-12-6-8-17-7-1-2-11-20(17)21)16-30-23(27)18-9-5-10-19(15-18)31(28,29)25-13-3-4-14-25/h1-2,5,7,9-11,15,21H,3-4,6,8,12-14,16H2,(H,24,26)/t21-/m0/s1

Potential Energy
Epot(MMFF94)=74.2816 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: 0.0524019
• Sterimol/B1: 2.54153
• Sterimol/B2: 4.5031
• Sterimol/B3: 4.58207
• Sterimol/B4: 7.39709
• Sterimol/L: 20.1837

Surface and Volume Properties

• Accessible surface: 729.074
• Positive charged surface: 460.248
• Negative charged surface: 268.826
• Volume: 405.625
• Hydrophobic surface: 594.612
• Hydrophilic surface: 134.462

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