ANALYTICONDISCOVERY-ZINC04235778

MMsINC code: MMs00031547

• Type: Neutral
• Formula: C₁₇H₂₃N₃O₇S
• SMILES: S(=O)(=O)(NC1C2OCC(OC(=O)NCC)C2OC1)c1ccc(NC(=O)C)cc1
• InChI: InChI=1/C17H23N3O7S/c1-3-18-17(22)27-14-9-26-15-13(8-25-16(14)15)20-28(23,24)12-6-4-11(5-7-12)19-10(2)21/h4-7,13-16,20H,3,8-9H2,1-2H3,(H,18,22)(H,19,21)/t13-,14+,15+,16+/m0/s1

Potential Energy
Epot(MMFF94)=63.6887 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.451 g/mol
• logS: -2.59187
• SlogP: 0.2042
• Reactive groups: 0

Topological Properties

• Globularity: 0.0691591
• Sterimol/B1: 2.7505
• Sterimol/B2: 3.29703
• Sterimol/B3: 5.50608
• Sterimol/B4: 8.20174
• Sterimol/L: 19.8215

Surface and Volume Properties

• Accessible surface: 677.3
• Positive charged surface: 455.331
• Negative charged surface: 221.97
• Volume: 358
• Hydrophobic surface: 446.292
• Hydrophilic surface: 231.008

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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