ANALYTICONDISCOVERY-ZINC04221457

MMsINC code: MMs00029803

• Type: Neutral
• Formula: C₂₂H₃₂N₄O₈S
• SMILES: S(CC(=O)NC1CC(N(C1)C(=O)CCCC(=O)N1CC(NC(=O)C2CC2)CC1C(O)=O)C(O)=O)C
• InChI: InChI=1/C22H32N4O8S/c1-35-11-17(27)23-13-7-15(21(31)32)25(9-13)18(28)3-2-4-19(29)26-10-14(8-16(26)22(33)34)24-20(30)12-5-6-12/h12-16H,2-11H2,1H3,(H,23,27)(H,24,30)(H,31,32)(H,33,34)/t13-,14-,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=92.1822 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 512.584 g/mol
• logS: -2.02809
• SlogP: -0.7297
• Reactive groups: 0

Topological Properties

• Globularity: 0.036988
• Sterimol/B1: 2.36318
• Sterimol/B2: 3.3762
• Sterimol/B3: 4.82466
• Sterimol/B4: 12.2727
• Sterimol/L: 19.6469

Surface and Volume Properties

• Accessible surface: 866.465
• Positive charged surface: 569.536
• Negative charged surface: 296.928
• Volume: 462.125
• Hydrophobic surface: 482.09
• Hydrophilic surface: 384.375

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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