PUBCHEM-ZINC05454678

MMsINC code: MMs03274031

• Type: Neutral
• Formula: C₁₆H₂₆N₂O₅S
• SMILES: S(CC(N)C(O)=O)CCCC\C=C(/NC(=O)C1CC1(C)C)\C(O)=O
• InChI: InChI=1/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6+/t10-,11+/m1/s1

Potential Energy
Epot(MMFF94)=85.9298 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.459 g/mol
• logS: -2.63416
• SlogP: 1.4326
• Reactive groups: 0

Topological Properties

• Globularity: 0.0385955
• Sterimol/B1: 2.74099
• Sterimol/B2: 4.10121
• Sterimol/B3: 4.32123
• Sterimol/B4: 5.11388
• Sterimol/L: 21.9287

Surface and Volume Properties

• Accessible surface: 680.306
• Positive charged surface: 463.742
• Negative charged surface: 216.564
• Volume: 339.25
• Hydrophobic surface: 373.003
• Hydrophilic surface: 307.303

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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: 1