NCID-ZINC04576930

MMsINC code: MMs02391459

• Type: Neutral
• Formula: C₁₆H₂₀N₂O₅S
• SMILES: S1C(C)(C)C(NC1C(NC(=O)Cc1ccccc1)C(O)=O)C(O)=O
• InChI: InChI=1/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/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)=103.272 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.411 g/mol
• logS: -3.02697
• SlogP: 0.69277
• Reactive groups: 0

Topological Properties

• Globularity: 0.0714511
• Sterimol/B1: 2.54209
• Sterimol/B2: 3.21007
• Sterimol/B3: 5.11435
• Sterimol/B4: 5.47207
• Sterimol/L: 17.0098

Surface and Volume Properties

• Accessible surface: 584.926
• Positive charged surface: 356.216
• Negative charged surface: 228.71
• Volume: 316.25
• Hydrophobic surface: 334.471
• Hydrophilic surface: 250.455

Pharmacophoric Properties

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