NIH-ZINC04294979

MMsINC code: MMs02533852

• Type: Neutral
• Formula: C₂₂H₃₇N₃O₆S
• SMILES: S1CC(N(C1)C(OC(C)(C)C)=O)C(=O)NC(C(C)C)C(=O)NCC1CCC(CC1)C(O)=O
• InChI: InChI=1/C22H37N3O6S/c1-13(2)17(19(27)23-10-14-6-8-15(9-7-14)20(28)29)24-18(26)16-11-32-12-25(16)21(30)31-22(3,4)5/h13-17H,6-12H2,1-5H3,(H,23,27)(H,24,26)(H,28,29)/t14-,15+,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=79.2627 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 471.619 g/mol
• logS: -3.42225
• SlogP: 2.4444
• Reactive groups: 0

Topological Properties

• Globularity: 0.0566531
• Sterimol/B1: 3.06372
• Sterimol/B2: 3.84898
• Sterimol/B3: 4.51158
• Sterimol/B4: 8.09834
• Sterimol/L: 20.0647

Surface and Volume Properties

• Accessible surface: 761.034
• Positive charged surface: 533.797
• Negative charged surface: 227.236
• Volume: 448.25
• Hydrophobic surface: 485.848
• Hydrophilic surface: 275.186

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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