PUBCHEM-ZINC05496946

MMsINC code: MMs03286618

• Type: Neutral
• Formula: C₁₆H₁₉N₃O₅S
• SMILES: S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(N)c1ccc(O)cc1
• InChI: InChI=1/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10+,11+,14+/m1/s1

Potential Energy
Epot(MMFF94)=181.116 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.41 g/mol
• logS: -2.74755
• SlogP: 0.1192
• Reactive groups: 0

Topological Properties

• Globularity: 0.212297
• Sterimol/B1: 2.3931
• Sterimol/B2: 4.24489
• Sterimol/B3: 6.0535
• Sterimol/B4: 6.06445
• Sterimol/L: 11.7634

Surface and Volume Properties

• Accessible surface: 533.005
• Positive charged surface: 284.581
• Negative charged surface: 211.029
• Volume: 313.5
• Hydrophobic surface: 231.284
• Hydrophilic surface: 301.721

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1