PUBCHEM-ZINC05621401

MMsINC code: MMs03326775

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=16.8069 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: 0.261031
• Sterimol/B1: 2.17102
• Sterimol/B2: 3.80454
• Sterimol/B3: 4.23506
• Sterimol/B4: 4.97694
• Sterimol/L: 12.2076

Surface and Volume Properties

• Accessible surface: 416.156
• Positive charged surface: 178.691
• Negative charged surface: 237.465
• Volume: 211.375
• Hydrophobic surface: 161.759
• Hydrophilic surface: 254.397

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