PUBCHEM-ZINC05977239

MMsINC code: MMs03472673

• Type: Neutral
• Formula: C₁₆H₃₂N₄O₄S
• SMILES: S(C(C)(C)C)CC(NC(=O)C(N)C(C)C)C(=O)NC(C(O)C)C(=O)N
• InChI: InChI=1/C16H32N4O4S/c1-8(2)11(17)15(24)19-10(7-25-16(4,5)6)14(23)20-12(9(3)21)13(18)22/h8-12,21H,7,17H2,1-6H3,(H2,18,22)(H,19,24)(H,20,23)/t9-,10-,11-,12+/m1/s1

Potential Energy
Epot(MMFF94)=110.984 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.522 g/mol
• logS: -2.73453
• SlogP: -0.6629
• Reactive groups: 0

Topological Properties

• Globularity: 0.138981
• Sterimol/B1: 2.51996
• Sterimol/B2: 2.87678
• Sterimol/B3: 5.97317
• Sterimol/B4: 10.0128
• Sterimol/L: 14.9325

Surface and Volume Properties

• Accessible surface: 646.04
• Positive charged surface: 449.176
• Negative charged surface: 196.865
• Volume: 365.25
• Hydrophobic surface: 314.301
• Hydrophilic surface: 331.739

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1