IBS-ZINC02239803

MMsINC code: MMs01812931

• Type: Neutral
• Formula: C₂₀H₂₁N₃O₅S
• SMILES: S(=O)(=O)(N)c1ccccc1NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)C(CC)C
• InChI: InChI=1/C20H21N3O5S/c1-3-12(2)23-15-10-6-4-8-13(15)18(24)17(20(23)26)19(25)22-14-9-5-7-11-16(14)29(21,27)28/h4-12,24H,3H2,1-2H3,(H,22,25)(H2,21,27,28)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=91.2726 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.47 g/mol
• logS: -4.8721
• SlogP: 2.3869
• Reactive groups: 0

Topological Properties

• Globularity: 0.181788
• Sterimol/B1: 3.02884
• Sterimol/B2: 3.21572
• Sterimol/B3: 6.21533
• Sterimol/B4: 7.65983
• Sterimol/L: 16.0687

Surface and Volume Properties

• Accessible surface: 631.795
• Positive charged surface: 346.597
• Negative charged surface: 285.197
• Volume: 363.5
• Hydrophobic surface: 416.131
• Hydrophilic surface: 215.664

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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