CHEMBLOCK-ZINC02680397

MMsINC code: MMs00533294

• Type: Neutral
• Formula: C₂₀H₂₁N₃O₅S
• SMILES: S(=O)(=O)(N)c1ccc(NC(=O)CCCCCN2C(=O)c3c(cccc3)C2=O)cc1
• InChI: InChI=1/C20H21N3O5S/c21-29(27,28)15-11-9-14(10-12-15)22-18(24)8-2-1-5-13-23-19(25)16-6-3-4-7-17(16)20(23)26/h3-4,6-7,9-12H,1-2,5,8,13H2,(H,22,24)(H2,21,27,28)

Potential Energy
Epot(MMFF94)=37.1883 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.47 g/mol
• logS: -4.645
• SlogP: 2.1291
• Reactive groups: 0

Topological Properties

• Globularity: 0.0305994
• Sterimol/B1: 3.14047
• Sterimol/B2: 3.15453
• Sterimol/B3: 5.03651
• Sterimol/B4: 5.74757
• Sterimol/L: 22.6981

Surface and Volume Properties

• Accessible surface: 702.254
• Positive charged surface: 403.246
• Negative charged surface: 299.008
• Volume: 368.625
• Hydrophobic surface: 452.026
• Hydrophilic surface: 250.228

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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