NIH-ZINC04295036

MMsINC code: MMs02533859

• Type: Ionized
• Formula: C₂₄H₃₂N₃O₆S-
• SMILES: S1CC(N(C1)C(OC(C)(C)C)=O)C(=O)N1CCC(CC1)(C(=O)NC(C(=O)[O-])C)c1ccccc1
• InChI: InChI=1/C24H33N3O6S/c1-16(20(29)30)25-21(31)24(17-8-6-5-7-9-17)10-12-26(13-11-24)19(28)18-14-34-15-27(18)22(32)33-23(2,3)4/h5-9,16,18H,10-15H2,1-4H3,(H,25,31)(H,29,30)/p-1/t16-,18+/m0/s1

Potential Energy
Epot(MMFF94)=70.155 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.601 g/mol
• logS: -4.51531
• SlogP: 1.1114
• Reactive groups: 0

Topological Properties

• Globularity: 0.0848129
• Sterimol/B1: 3.99586
• Sterimol/B2: 4.49708
• Sterimol/B3: 4.99836
• Sterimol/B4: 8.0781
• Sterimol/L: 18.9562

Surface and Volume Properties

• Accessible surface: 770.286
• Positive charged surface: 477.532
• Negative charged surface: 292.755
• Volume: 464
• Hydrophobic surface: 514.607
• Hydrophilic surface: 255.679

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0