PUBCHEM-ZINC05621402

MMsINC code: MMs03326777

• Type: Ionized
• Formula: C₉H₉N₂O₆S-
• SMILES: [SH]1=[CH]C(=CC([N+](=O)[O-])C1=O)CC(NC=O)C(=O)[O-]
• InChI: InChI=1/C9H10N2O6S/c12-4-10-6(8(13)14)1-5-2-7(11(16)17)9(15)18-3-5/h2-4,6-7,18H,1H2,(H,10,12)(H,13,14)/p-1/t6-,7+/m1/s1

Potential Energy
Epot(MMFF94)=24.9493 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 273.245 g/mol
• logS: -2.44949
• SlogP: -2.67041
• Reactive groups: 1

Topological Properties

• Globularity: 0.237217
• Sterimol/B1: 2.91942
• Sterimol/B2: 3.15252
• Sterimol/B3: 4.44845
• Sterimol/B4: 5.09693
• Sterimol/L: 12.3219

Surface and Volume Properties

• Accessible surface: 442.464
• Positive charged surface: 176.73
• Negative charged surface: 265.734
• Volume: 212.75
• Hydrophobic surface: 162.485
• Hydrophilic surface: 279.979

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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