ANALYTICONDISCOVERY-ZINC04221878

MMsINC code: MMs00030266

• Type: Neutral
• Formula: C₂₂H₂₇N₃O₇S
• SMILES: s1cccc1CC(=O)NC1CC(O)(CC(O)C1O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N
• InChI: InChI=1/C22H27N3O7S/c23-20(30)15(8-12-3-5-13(26)6-4-12)25-21(31)22(32)10-16(19(29)17(27)11-22)24-18(28)9-14-2-1-7-33-14/h1-7,15-17,19,26-27,29,32H,8-11H2,(H2,23,30)(H,24,28)(H,25,31)/t15-,16-,17+,19+,22-/m0/s1

Potential Energy
Epot(MMFF94)=122.137 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 477.538 g/mol
• logS: -3.26246
• SlogP: -1.05956
• Reactive groups: 0

Topological Properties

• Globularity: 0.0448483
• Sterimol/B1: 2.94457
• Sterimol/B2: 4.06791
• Sterimol/B3: 5.31336
• Sterimol/B4: 6.95185
• Sterimol/L: 19.7045

Surface and Volume Properties

• Accessible surface: 740.27
• Positive charged surface: 453.181
• Negative charged surface: 287.089
• Volume: 422.25
• Hydrophobic surface: 439.829
• Hydrophilic surface: 300.441

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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