IBS-ZINC06758859

MMsINC code: MMs01968965

• Type: Neutral
• Formula: C₁₈H₂₆N₂O₅S
• SMILES: S(=O)(=O)(N1CCC(CC1)C(=O)NCCCCCC(O)=O)c1ccccc1
• InChI: InChI=1/C18H26N2O5S/c21-17(22)9-5-2-6-12-19-18(23)15-10-13-20(14-11-15)26(24,25)16-7-3-1-4-8-16/h1,3-4,7-8,15H,2,5-6,9-14H2,(H,19,23)(H,21,22)

Potential Energy
Epot(MMFF94)=16.4402 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.481 g/mol
• logS: -2.26294
• SlogP: 1.8485
• Reactive groups: 0

Topological Properties

• Globularity: 0.0646355
• Sterimol/B1: 2.50515
• Sterimol/B2: 3.37763
• Sterimol/B3: 4.69933
• Sterimol/B4: 8.12918
• Sterimol/L: 19.6485

Surface and Volume Properties

• Accessible surface: 660.869
• Positive charged surface: 431.996
• Negative charged surface: 228.873
• Volume: 355
• Hydrophobic surface: 464.739
• Hydrophilic surface: 196.13

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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