NCID-ZINC05496642

MMsINC code: MMs02468023

• Type: Neutral
• Formula: C₁₆H₂₃N₃O₄S
• SMILES: S(CC(O)=O)C(=O)NCCCCCCNC(=O)Nc1ccccc1
• InChI: InChI=1/C16H23N3O4S/c20-14(21)12-24-16(23)18-11-7-2-1-6-10-17-15(22)19-13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2,(H,18,23)(H,20,21)(H2,17,19,22)

Potential Energy
Epot(MMFF94)=4.09141 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.443 g/mol
• logS: -3.45152
• SlogP: 2.8959
• Reactive groups: 0

Topological Properties

• Globularity: 0.00781551
• Sterimol/B1: 2.65078
• Sterimol/B2: 2.7192
• Sterimol/B3: 3.30999
• Sterimol/B4: 4.38452
• Sterimol/L: 25.8143

Surface and Volume Properties

• Accessible surface: 674.25
• Positive charged surface: 449.98
• Negative charged surface: 224.27
• Volume: 337.375
• Hydrophobic surface: 421.105
• Hydrophilic surface: 253.145

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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