ANALYTICONDISCOVERY-ZINC04222275

MMsINC code: MMs00030705

• Type: Neutral
• Formula: C₂₈H₃₈N₄O₅S
• SMILES: s1c2c(nc1NC(=O)N1CCOCC1)C(CC(=O)NCc1ccccc1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C28H38N4O5S/c1-27-9-8-22(34)28(2,17-33)21(27)15-20-24(19(27)14-23(35)29-16-18-6-4-3-5-7-18)30-25(38-20)31-26(36)32-10-12-37-13-11-32/h3-7,19,21-22,33-34H,8-17H2,1-2H3,(H,29,35)(H,30,31,36)/t19-,21+,22-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=200.316 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 542.701 g/mol
• logS: -4.40002
• SlogP: 3.39557
• Reactive groups: 0

Topological Properties

• Globularity: 0.062706
• Sterimol/B1: 2.6501
• Sterimol/B2: 4.95731
• Sterimol/B3: 7.94504
• Sterimol/B4: 9.00331
• Sterimol/L: 17.7294

Surface and Volume Properties

• Accessible surface: 817.685
• Positive charged surface: 589.847
• Negative charged surface: 227.838
• Volume: 502.625
• Hydrophobic surface: 610.749
• Hydrophilic surface: 206.936

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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