ENAMINE-ZINC06560401

MMsINC code: MMs01674314

• Type: Neutral
• Formula: C₂₀H₂₄N₂O₅S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)C(NC(=O)c1ccc(OCC2OCCC2)cc1)C
• InChI: InChI=1/C20H24N2O5S/c1-14(15-6-10-19(11-7-15)28(21,24)25)22-20(23)16-4-8-17(9-5-16)27-13-18-3-2-12-26-18/h4-11,14,18H,2-3,12-13H2,1H3,(H,22,23)(H2,21,24,25)/t14-,18+/m0/s1

Potential Energy
Epot(MMFF94)=60.3201 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.487 g/mol
• logS: -4.59813
• SlogP: 2.4783
• Reactive groups: 0

Topological Properties

• Globularity: 0.0322636
• Sterimol/B1: 2.22167
• Sterimol/B2: 3.08828
• Sterimol/B3: 5.35778
• Sterimol/B4: 8.32375
• Sterimol/L: 20.2169

Surface and Volume Properties

• Accessible surface: 698.653
• Positive charged surface: 422.461
• Negative charged surface: 276.191
• Volume: 370.75
• Hydrophobic surface: 493.567
• Hydrophilic surface: 205.086

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1