PUBCHEM-ZINC06931842

MMsINC code: MMs03905812

• Type: Neutral
• Formula: C₁₅H₁₆N₄O₅S
• SMILES: S1C(CC(=O)NC(C(O)=O)C)C(=O)N=C1N\N=C\c1ccccc1O
• InChI: InChI=1/C15H16N4O5S/c1-8(14(23)24)17-12(21)6-11-13(22)18-15(25-11)19-16-7-9-4-2-3-5-10(9)20/h2-5,7-8,11,20H,6H2,1H3,(H,17,21)(H,23,24)(H,18,19,22)/b16-7+/t8-,11-/m1/s1

Potential Energy
Epot(MMFF94)=68.3987 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.382 g/mol
• logS: -3.4646
• SlogP: 0.2931
• Reactive groups: 0

Topological Properties

• Globularity: 0.0219733
• Sterimol/B1: 2.25543
• Sterimol/B2: 2.90694
• Sterimol/B3: 3.83229
• Sterimol/B4: 6.67743
• Sterimol/L: 20.9753

Surface and Volume Properties

• Accessible surface: 621.433
• Positive charged surface: 372.26
• Negative charged surface: 249.173
• Volume: 316.75
• Hydrophobic surface: 292.259
• Hydrophilic surface: 329.174

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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