NIH-ZINC04302074

MMsINC code: MMs02534061

• Type: Neutral
• Formula: C₂₂H₃₃N₃O₆S
• SMILES: S(=O)(=O)(NC(C(CC)C)C(=O)N1CCC(CC1)C(=O)NC(C(O)=O)C)c1ccc(cc1)C
• InChI: InChI=1/C22H33N3O6S/c1-5-15(3)19(24-32(30,31)18-8-6-14(2)7-9-18)21(27)25-12-10-17(11-13-25)20(26)23-16(4)22(28)29/h6-9,15-17,19,24H,5,10-13H2,1-4H3,(H,23,26)(H,28,29)/t15-,16-,19-/m0/s1

Potential Energy
Epot(MMFF94)=65.4139 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 467.587 g/mol
• logS: -3.81381
• SlogP: 1.51592
• Reactive groups: 0

Topological Properties

• Globularity: 0.14751
• Sterimol/B1: 2.03882
• Sterimol/B2: 4.01947
• Sterimol/B3: 4.96325
• Sterimol/B4: 12.0199
• Sterimol/L: 16.8796

Surface and Volume Properties

• Accessible surface: 730.802
• Positive charged surface: 460.06
• Negative charged surface: 270.742
• Volume: 434.25
• Hydrophobic surface: 474.176
• Hydrophilic surface: 256.626

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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