ANALYTICONDISCOVERY-ZINC04221518

MMsINC code: MMs00029903

• Type: Neutral
• Formula: C₂₄H₃₃N₅O₈S
• SMILES: S(CC(=O)NC1CC(N(C1)C(=O)CCCC(=O)N1CC(NC(=O)c2n(ccc2)C)CC1C(O)=O)C(O)=O)C
• InChI: InChI=1/C24H33N5O8S/c1-27-8-4-5-16(27)22(33)26-15-10-18(24(36)37)29(12-15)21(32)7-3-6-20(31)28-11-14(9-17(28)23(34)35)25-19(30)13-38-2/h4-5,8,14-15,17-18H,3,6-7,9-13H2,1-2H3,(H,25,30)(H,26,33)(H,34,35)(H,36,37)/t14-,15-,17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=88.5328 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 551.621 g/mol
• logS: -1.97728
• SlogP: -0.1282
• Reactive groups: 0

Topological Properties

• Globularity: 0.0405019
• Sterimol/B1: 2.43104
• Sterimol/B2: 4.38597
• Sterimol/B3: 5.83052
• Sterimol/B4: 11.261
• Sterimol/L: 19.6757

Surface and Volume Properties

• Accessible surface: 899.875
• Positive charged surface: 590.511
• Negative charged surface: 309.365
• Volume: 496.375
• Hydrophobic surface: 543.873
• Hydrophilic surface: 356.002

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