ANALYTICONDISCOVERY-ZINC04200811

MMsINC code: MMs00029560

• Type: Neutral
• Formula: C₂₀H₂₇N₃O₇S
• SMILES: S(=O)(=O)(CCC(NC(=O)C=1CC(O)C(O)C(NC(=O)c2ccc(cc2)C)C=1)C(=O)N)C
• InChI: InChI=1/C20H27N3O7S/c1-11-3-5-12(6-4-11)19(27)23-15-9-13(10-16(24)17(15)25)20(28)22-14(18(21)26)7-8-31(2,29)30/h3-6,9,14-17,24-25H,7-8,10H2,1-2H3,(H2,21,26)(H,22,28)(H,23,27)/t14-,15+,16+,17+/m0/s1

Potential Energy
Epot(MMFF94)=82.9207 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 453.516 g/mol
• logS: -2.91009
• SlogP: -1.44988
• Reactive groups: 0

Topological Properties

• Globularity: 0.062819
• Sterimol/B1: 3.23339
• Sterimol/B2: 4.72616
• Sterimol/B3: 5.2104
• Sterimol/B4: 7.44959
• Sterimol/L: 20.7391

Surface and Volume Properties

• Accessible surface: 739.228
• Positive charged surface: 425.269
• Negative charged surface: 313.959
• Volume: 400.75
• Hydrophobic surface: 419.998
• Hydrophilic surface: 319.23

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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: 0