ANALYTICONDISCOVERY-ZINC04221488

MMsINC code: MMs00029857

• Type: Neutral
• Formula: C₂₀H₃₀N₄O₉S₂
• SMILES: S(CC(=O)N1CC(NC(=O)COC)CC1C(O)=O)CC(=O)N1CC(NC(=O)CSC)CC1C(O)=O
• InChI: InChI=1/C20H30N4O9S2/c1-33-7-15(25)21-11-3-13(19(29)30)23(5-11)17(27)9-35-10-18(28)24-6-12(4-14(24)20(31)32)22-16(26)8-34-2/h11-14H,3-10H2,1-2H3,(H,21,25)(H,22,26)(H,29,30)(H,31,32)/t11-,12-,13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=134.271 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 534.611 g/mol
• logS: -2.88814
• SlogP: -1.9304
• Reactive groups: 0

Topological Properties

• Globularity: 0.033344
• Sterimol/B1: 2.67357
• Sterimol/B2: 3.25229
• Sterimol/B3: 4.82176
• Sterimol/B4: 12.0999
• Sterimol/L: 18.4518

Surface and Volume Properties

• Accessible surface: 874.824
• Positive charged surface: 589.657
• Negative charged surface: 285.167
• Volume: 462.5
• Hydrophobic surface: 487.952
• Hydrophilic surface: 386.872

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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