PUBCHEM-ZINC06591291

MMsINC code: MMs03810309

• Type: Neutral
• Formula: C₁₆H₂₀N₂O₄S
• SMILES: S1C(C)(C)C(NC1C(NC(=O)Cc1ccccc1)C=O)C(O)=O
• InChI: InChI=1/C16H20N2O4S/c1-16(2)13(15(21)22)18-14(23-16)11(9-19)17-12(20)8-10-6-4-3-5-7-10/h3-7,9,11,13-14,18H,8H2,1-2H3,(H,17,20)(H,21,22)/t11-,13-,14-/m1/s1

Potential Energy
Epot(MMFF94)=100.939 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.412 g/mol
• logS: -3.06368
• SlogP: 0.80707
• Reactive groups: 1

Topological Properties

• Globularity: 0.065172
• Sterimol/B1: 2.43665
• Sterimol/B2: 3.99714
• Sterimol/B3: 4.18213
• Sterimol/B4: 4.92251
• Sterimol/L: 17.6445

Surface and Volume Properties

• Accessible surface: 577.5
• Positive charged surface: 354.32
• Negative charged surface: 223.181
• Volume: 310.25
• Hydrophobic surface: 352.212
• Hydrophilic surface: 225.288

Pharmacophoric Properties

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