PUBCHEM-ZINC03870898

MMsINC code: MMs03080028

• Type: Ionized
• Formula: C₁₆H₁₃N₃O₆S-2
• SMILES: S(=O)([O-])C/C(=C(/Nc1n2c(cc1C=O)C=CC=C2)\C(=O)[O-])/C=C/C(=O)N
• InChI: InChI=1/C16H15N3O6S/c17-13(21)5-4-10(9-26(24)25)14(16(22)23)18-15-11(8-20)7-12-3-1-2-6-19(12)15/h1-8,18H,9H2,(H2,17,21)(H,22,23)(H,24,25)/p-2/b5-4+,14-10-

Potential Energy
Epot(MMFF94)=78.3454 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.361 g/mol
• logS: -2.75283
• SlogP: -0.8654
• Reactive groups: 1

Topological Properties

• Globularity: 0.086129
• Sterimol/B1: 2.67122
• Sterimol/B2: 3.3458
• Sterimol/B3: 5.13636
• Sterimol/B4: 7.97915
• Sterimol/L: 16.0228

Surface and Volume Properties

• Accessible surface: 569.753
• Positive charged surface: 265.251
• Negative charged surface: 304.502
• Volume: 312.125
• Hydrophobic surface: 275.804
• Hydrophilic surface: 293.949

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 4
• 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