PUBCHEM-ZINC06814745

MMsINC code: MMs03865277

• Type: Neutral
• Formula: C₁₈H₂₄N₂O₅S
• SMILES: S(=O)(=O)(N1CCCCC1C(=O)N1CCCC1C(O)=O)c1ccc(cc1)C
• InChI: InChI=1/C18H24N2O5S/c1-13-7-9-14(10-8-13)26(24,25)20-12-3-2-5-15(20)17(21)19-11-4-6-16(19)18(22)23/h7-10,15-16H,2-6,11-12H2,1H3,(H,22,23)/t15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=119.577 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.465 g/mol
• logS: -3.14131
• SlogP: 1.61382
• Reactive groups: 0

Topological Properties

• Globularity: 0.155725
• Sterimol/B1: 3.39581
• Sterimol/B2: 3.59752
• Sterimol/B3: 4.81473
• Sterimol/B4: 7.2238
• Sterimol/L: 15.4456

Surface and Volume Properties

• Accessible surface: 576.367
• Positive charged surface: 376.565
• Negative charged surface: 199.802
• Volume: 340
• Hydrophobic surface: 455.338
• Hydrophilic surface: 121.029

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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