IBS-ZINC04649977

MMsINC code: MMs01887730

• Type: Neutral
• Formula: C₁₆H₁₆N₄O₅S
• SMILES: S=C1NC(=O)/C(=C\NCC(=O)NCC(O)=O)/C(=O)N1c1ccc(cc1)C
• InChI: InChI=1/C16H16N4O5S/c1-9-2-4-10(5-3-9)20-15(25)11(14(24)19-16(20)26)6-17-7-12(21)18-8-13(22)23/h2-6,17H,7-8H2,1H3,(H,18,21)(H,22,23)(H,19,24,26)/b11-6-

Potential Energy
Epot(MMFF94)=95.193 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.393 g/mol
• logS: -4.19037
• SlogP: -0.58298
• Reactive groups: 0

Topological Properties

• Globularity: 0.0312964
• Sterimol/B1: 2.26199
• Sterimol/B2: 3.36451
• Sterimol/B3: 3.50579
• Sterimol/B4: 10.0281
• Sterimol/L: 17.9075

Surface and Volume Properties

• Accessible surface: 619.128
• Positive charged surface: 354.289
• Negative charged surface: 264.839
• Volume: 322.5
• Hydrophobic surface: 302.035
• Hydrophilic surface: 317.093

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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