AURORAFEINCHEMIE-ZINC04042226

MMsINC code: MMs00464122

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=181.488 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: 0.205469
• Sterimol/B1: 3.59366
• Sterimol/B2: 4.62828
• Sterimol/B3: 4.85917
• Sterimol/B4: 5.63874
• Sterimol/L: 11.726

Surface and Volume Properties

• Accessible surface: 532.283
• Positive charged surface: 283.063
• Negative charged surface: 212.086
• Volume: 314
• Hydrophobic surface: 230.837
• Hydrophilic surface: 301.446

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