NCID-ZINC05706782

MMsINC code: MMs02487536

• Type: Neutral
• Formula: C₁₆H₂₂N₂O₆S
• SMILES: S(CCC(NC(OCc1ccccc1)=O)C(=O)NC(C(O)=O)CO)C
• InChI: InChI=1/C16H22N2O6S/c1-25-8-7-12(14(20)17-13(9-19)15(21)22)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+/m1/s1

Potential Energy
Epot(MMFF94)=51.2206 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: 0.0627953
• Sterimol/B1: 2.47736
• Sterimol/B2: 3.56769
• Sterimol/B3: 3.71501
• Sterimol/B4: 9.98505
• Sterimol/L: 18.3734

Surface and Volume Properties

• Accessible surface: 659.577
• Positive charged surface: 404.593
• Negative charged surface: 254.984
• Volume: 336.25
• Hydrophobic surface: 400.184
• Hydrophilic surface: 259.393

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