NCID-ZINC04577861

MMsINC code: MMs02391549

• Type: Neutral
• Formula: C₁₆H₂₀N₂O₆S
• SMILES: S1C(C)(C)C(NC1C(NC(=O)COc1ccccc1)C(O)=O)C(O)=O
• InChI: InChI=1/C16H20N2O6S/c1-16(2)12(15(22)23)18-13(25-16)11(14(20)21)17-10(19)8-24-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/t11-,12+,13-/m0/s1

Potential Energy
Epot(MMFF94)=119.757 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.41 g/mol
• logS: -3.04232
• SlogP: 0.5291
• Reactive groups: 0

Topological Properties

• Globularity: 0.0386564
• Sterimol/B1: 2.14111
• Sterimol/B2: 4.37945
• Sterimol/B3: 4.66545
• Sterimol/B4: 5.86479
• Sterimol/L: 17.9608

Surface and Volume Properties

• Accessible surface: 602.883
• Positive charged surface: 353.476
• Negative charged surface: 249.407
• Volume: 324.25
• Hydrophobic surface: 339.633
• Hydrophilic surface: 263.25

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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