ANALYTICONDISCOVERY-ZINC04200791

MMsINC code: MMs00029544

• Type: Neutral
• Formula: C₂₀H₂₉N₃O₉S
• SMILES: S(=O)(=O)(CCC(NC(=O)C1(O)CC(NC(=O)c2ccc(OC)cc2)C(O)C(O)C1)C(=O)N)C
• InChI: InChI=1/C20H29N3O9S/c1-32-12-5-3-11(4-6-12)18(27)22-14-9-20(29,10-15(24)16(14)25)19(28)23-13(17(21)26)7-8-33(2,30)31/h3-6,13-16,24-25,29H,7-10H2,1-2H3,(H2,21,26)(H,22,27)(H,23,28)/t13-,14-,15+,16+,20-/m0/s1

Potential Energy
Epot(MMFF94)=120.838 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 487.53 g/mol
• logS: -2.29022
• SlogP: -2.5549
• Reactive groups: 0

Topological Properties

• Globularity: 0.0402806
• Sterimol/B1: 2.41587
• Sterimol/B2: 4.56672
• Sterimol/B3: 4.91958
• Sterimol/B4: 7.45364
• Sterimol/L: 22.0296

Surface and Volume Properties

• Accessible surface: 767.147
• Positive charged surface: 484.642
• Negative charged surface: 282.505
• Volume: 420.125
• Hydrophobic surface: 431.973
• Hydrophilic surface: 335.174

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0