ASINEX-ZINC00847741

MMsINC code: MMs00191017

• Type: Neutral
• Formula: C₂₀H₂₂N₂O₅S
• SMILES: S(=O)(=O)(N1CCCCC1)c1cc(ccc1C)C(=O)Nc1ccccc1C(O)=O
• InChI: InChI=1/C20H22N2O5S/c1-14-9-10-15(13-18(14)28(26,27)22-11-5-2-6-12-22)19(23)21-17-8-4-3-7-16(17)20(24)25/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,21,23)(H,24,25)

Potential Energy
Epot(MMFF94)=89.0829 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.471 g/mol
• logS: -4.15245
• SlogP: 3.12012
• Reactive groups: 0

Topological Properties

• Globularity: 0.0297575
• Sterimol/B1: 2.55078
• Sterimol/B2: 3.40638
• Sterimol/B3: 4.09295
• Sterimol/B4: 7.77672
• Sterimol/L: 18.1946

Surface and Volume Properties

• Accessible surface: 627.116
• Positive charged surface: 376.634
• Negative charged surface: 250.482
• Volume: 358.375
• Hydrophobic surface: 462.313
• Hydrophilic surface: 164.803

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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