NCID-ZINC05023066

MMsINC code: MMs02429168

• Type: Neutral
• Formula: C₁₆H₃₀N₄O₆S₂
• SMILES: S(SCC(NC(=O)C(N)C(C)C)C(O)=O)CC(NC(=O)C(N)C(C)C)C(O)=O
• InChI: InChI=1/C16H30N4O6S2/c1-7(2)11(17)13(21)19-9(15(23)24)5-27-28-6-10(16(25)26)20-14(22)12(18)8(3)4/h7-12H,5-6,17-18H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/t9-,10-,11+,12+/m0/s1

Potential Energy
Epot(MMFF94)=107.066 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 438.57 g/mol
• logS: -2.86726
• SlogP: -0.5268
• Reactive groups: 1

Topological Properties

• Globularity: 0.213751
• Sterimol/B1: 2.7457
• Sterimol/B2: 3.70936
• Sterimol/B3: 6.49062
• Sterimol/B4: 8.03716
• Sterimol/L: 16.034

Surface and Volume Properties

• Accessible surface: 664.714
• Positive charged surface: 446.587
• Negative charged surface: 218.127
• Volume: 392
• Hydrophobic surface: 278.295
• Hydrophilic surface: 386.419

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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