PUBCHEM-ZINC03804903

MMsINC code: MMs03076807

• Type: Neutral
• Formula: C₁₈H₂₄N₂O₄S
• SMILES: SCC(C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(O)=O)C
• InChI: InChI=1/C18H24N2O4S/c1-12(11-25)17(22)20-9-5-8-15(20)16(21)19-14(18(23)24)10-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,25H,5,8-11H2,1H3,(H,19,21)(H,23,24)/t12-,14+,15+/m1/s1

Potential Energy
Epot(MMFF94)=84.4851 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.466 g/mol
• logS: -3.27943
• SlogP: 1.35537
• Reactive groups: 1

Topological Properties

• Globularity: 0.201673
• Sterimol/B1: 3.70516
• Sterimol/B2: 5.13547
• Sterimol/B3: 5.38012
• Sterimol/B4: 5.80025
• Sterimol/L: 14.4336

Surface and Volume Properties

• Accessible surface: 619.009
• Positive charged surface: 383.94
• Negative charged surface: 235.069
• Volume: 343.375
• Hydrophobic surface: 433.498
• Hydrophilic surface: 185.511

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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