NCID-ZINC05159069

MMsINC code: MMs02444842

• Type: Neutral
• Formula: C₁₆H₂₂N₂O₆S
• SMILES: S(CCC(NC(=O)C(NC(OCc1ccccc1)=O)CO)C(O)=O)C
• InChI: InChI=1/C16H22N2O6S/c1-25-8-7-12(15(21)22)17-14(20)13(9-19)18-16(23)24-10-11-5-3-2-4-6-11/h2-6,12-13,19H,7-10H2,1H3,(H,17,20)(H,18,23)(H,21,22)/t12-,13+/m0/s1

Potential Energy
Epot(MMFF94)=49.3873 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.426 g/mol
• logS: -2.76735
• SlogP: 0.8626
• Reactive groups: 0

Topological Properties

• Globularity: 0.0430498
• Sterimol/B1: 2.01747
• Sterimol/B2: 2.75581
• Sterimol/B3: 4.51328
• Sterimol/B4: 8.89412
• Sterimol/L: 19.5238

Surface and Volume Properties

• Accessible surface: 667.789
• Positive charged surface: 404.249
• Negative charged surface: 263.54
• Volume: 337.875
• Hydrophobic surface: 409.678
• Hydrophilic surface: 258.111

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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