NCID-ZINC01658873

MMsINC code: MMs02296639

• Type: Neutral
• Formula: C₂₀H₂₃N₂O₄S+
• SMILES: S(C(=O)CCCC[n+]1ccccc1)c1ccccc1C(=O)NCCC(O)=O
• InChI: InChI=1/C20H22N2O4S/c23-18(24)11-12-21-20(26)16-8-2-3-9-17(16)27-19(25)10-4-7-15-22-13-5-1-6-14-22/h1-3,5-6,8-9,13-14H,4,7,10-12,15H2,(H-,21,23,24,26)/p+1

Potential Energy
Epot(MMFF94)=66.5759 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.48 g/mol
• logS: -3.50876
• SlogP: 2.9342
• Reactive groups: 0

Topological Properties

• Globularity: 0.0330332
• Sterimol/B1: 3.30277
• Sterimol/B2: 3.77735
• Sterimol/B3: 6.73263
• Sterimol/B4: 7.77718
• Sterimol/L: 17.7458

Surface and Volume Properties

• Accessible surface: 691.452
• Positive charged surface: 446.041
• Negative charged surface: 245.411
• Volume: 366.5
• Hydrophobic surface: 487.585
• Hydrophilic surface: 203.867

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 1
• 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